Henson, M.J.; Solomon, E. I., review of Crystal Structure of a...

317. Henson, M.J.; Solomon, E. I., review of Crystal Structure of a Plant Catechol Oxidase

Containing a Dicopper Center, by Klabunde, T.; Eicken, C. J.; Sacchettini, J. C.; Krebs, B. Chemtracts 2000, 13 (Basolo Issue), 97.

318. Henson, M.J.; Mukherjee, P.; Root, D. E.; Stack, T. D. P.; Solomon, E. I. Spectroscopic and

Electronic Structural Studies of the Cu(III)2 Bis-µ-oxo Core and Its Relation to the Side on Peroxo-Bridged Dimer. J. Am. Chem. Soc. 1999, 121, 10332.

319. DuBois, J. L.; Mukherjee, P.; Stack, T. D. P.; Hedman, B.; Solomon, E. I.; Hodgson, K. O. A

Systematic K-edge X-ray Absorption Spectroscopic Study of Cu(III) Sites. J. Am. Chem. Soc. 2000, 122, 5775.

320. Solomon, E. I.; Brunold, T.; Davis, M. I.; Kemsley, J. N.; Lee S-K.; Lehnert, N.; Nesse, F.;

Skulan, A. J.; Shan, Y-S.; Zhou, J. Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chem. Rev. 2000, 100, 235.

321. Solomon, E. I.; Randall, D. W.; Glaser. T. Electronic Structures of Active Sites in Electron

Transfer Metalloproteins: Contributions to Reactivity. Coord. Chem. Rev. 2000, 200, 595.322. Yang, Y.; Baldwin, J.; Ley, B. A.; Bollinger, J. M.; Solomon, E. I. Spectroscopic and Electronic

Structure Description of the Reduced Binuclear Non-Heme Iron Active Site in Ribonucleotide Reductase From E. coli: Comparison to Reduced Δ9 Desaturase and Electronic Structure Contributions to Differences in O2 Reactivity. J. Am. Chem. Soc. 2000, 122, 8495.

323. Brunold, T. C.; Gamelin, D.R.; Solomon, E. I. Excited-State Exchange Coupling in Bent Mn(III)-

O-Mn(III) Complexes: Dominance of the π/σ Superexchange Pathway and Its Possible Contributions to the Reactivities of Binuclear Metalloproteins. J. Am. Chem. Soc. 2000, 122, 8511.

324. Glaser, T.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Ligand K-edge X-ray Absorption

Spectroscopy: A Direct Probe of Ligand-Metal Covalency. Accounts of Chem. Res. 2000, 33, 859.

325. DeBeer, S.; Randall, D. W.; Nersissian, A. M.; Valentine, J. S.; Hedman, B.; Hodgson, K. O.;

Solomon, E. I. X-ray Absorption Edge and EXAFS Studies of the Blue Copper Site in Stellacyanin: Effects of Axial Amide Coordination. J. Phys. Chem. B 2000, 104, 10814.

326. Randall, D. W.; DeBeer, S.; Hedman, B.; Hodgson, K. O.; Fujisawa, K.; Solomon, E. I.

Spectroscopic and Electronic Structural Studies of Blue Copper Model Complexes. 1: Perturbation of the Thiolate – Cu Bond. J. Am. Chem. Soc. 2000, 122, 11620.

327. Randall, D. W.; DeBeer, S.; Holland, P. L.; Hodgson, K. O.; Tolman, W. B.; Solomon, E. I.

Spectroscopic and Electronic Structural Studies of Blue Copper Model Complexes. 2: Comparison of 3- and 4- Coordinate Cu(II) Thiolate Complexes and Fungal Laccase. J. Am. Chem. Soc. 2000, 122, 11632.

328. Chen, P.; Fujisawa, K.; Solomon, E. I. Spectroscopic and Theoretical Studies of Mononuclear

Copper(II) Alkyl- and Hydroperoxo Complexes: Electronic Structure contributions to Reactivity. J. Am. Chem. Soc. 2000, 122, 10177.

329. Neese, F.; Zaleski, J. M.; Loeb-Zaleski, K.; Solomon, E. I. Electronic Structure of Activated

Bleomycin: Oxygen Intermediates in Heme Versus Non-Heme Iron. J. Am. Chem. Soc. 2000, 122, 11703.

330. McMaster, J.; Carducci, M. D.; Yang, Y-S.; Solomon, E. I. Enemark, J. H. Electronic Spectral

Studies of Molybdenyl Complexes: 2. MCD Spectroscopy of [MoOS4]- Centers. Inorg. Chem. 2001, 40, 687.

331. Glaser, T.; Rose, K.; Shadle, S. E.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. S K- edge X-

ray Absorption Studies of Tetranuclear Iron-Sulfur Clusters: µ-Sulfide Bonding and Its Contribution to Electron Delocalization. J. Am. Chem. Soc. 2001, 123, 442.

332. Machonkin, T. E.; Solomon, E. I. The Thermodynamics, Kinetics, and Molecular Mechanism of

Intramolecular Electron Transfer in Human Ceruloplasmin. J. Am. Chem. Soc. 2000, 122, 12547.333. Hirsch, J.; DeBeer, S.; Solomon, E. I.; Hedman, B.; Hodgson K. O.; Burstyn, J. N. Raman and

EXAFS Characterization of Sulfur-Ligand Cu(I) Ethylene Complex: A Model for the Arabidopsis Ethylene Receptor. Inorg. Chem. 2001, 40, 2439.

334. Wasinger, E. C.; Zaleski, K. L.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. X-ray Absorption

Spectroscopic Investigation of Fe(II)-Peplomycin and Peplomycin Derivatives: The Effect of Axial Ligation on Fe-Pyrimidine Back-bonding. J. Biol. Inorg. Chem. 2002, 7, 157.

335. Mahadevan, V.; Henson, M.J.; Solomon, E. I.; Stack, T. D. P. Differential Reactivity Between

Interconvertible Side-on Peroxo and Bis µ-oxo dicopper Isomers Using Peralkylated Diamine Ligands. J. Am. Chem. Soc. 2000, 122, 10249.

336. Lehnert, N.; DeBeer George, S.; Solomon, E. I. Recent Advances in Bioinorganic Spectroscopy.

Curr. Opin. Chem. Biol. 2001, 5, 176.337. Machonkin, T. E.; Quintanar, L.; Palmer, A. E.; Hassett, R.; Severance, S.; D. J. Kosman,

Solomon, E. I. Spectroscopy and Reactivity of the Type 1 Copper Site in Fet3p from Saccharomyces cerevisiae: Correlation of Structure with Reactivity in the Multicopper Oxidases. J. Am. Chem. Soc. 2001, 123, 5507.

338. DeBeer George, S.; Metz, M.; Szilagyi, R. K.; Wang, H.; Cramer, S. P.; Y. Lu, Tolman, W. B.;

Hedman, B.; Hodgson, K. O.; Solomon, E. I. A Quantitative Description of the Ground State Wave Function of CuA by X-ray Absorption Spectroscopy: Comparison to Plastocyanin and Relevance to Electron Transfer. J. Am. Chem. Soc. 2001, 123, 5757.

339. Glaser, T.; Bertini, I.; Moura, J.G.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Protein Effects

on the Electronic Structure of the [Fe4S4]2+ Cluster in Ferredoxin and HiPIP. J. Am. Chem. Soc. 2001, 123, 4859.

340. Zhou, J.; Kelly, W. L.; Bachmann, B. O.; Gunsior, M.; Townsend, C. A.; Solomon, E. I.

Spectroscopic Studies of Substrate Interactions with Clavaminate Synthase 2, a Multifunctional α-KG-Dependent Non-Heme Iron Enzyme: Correlation with Mechanisms and Reactivities. J. Am. Chem. Soc. 2001, 123, 7388.

341. Metz, M.; Solomon, E. I. Dioxygen Binding to Deoxyhemocyanin: Electronic Structure and

Mechanism of the Spin Forbidden Two-Electron Reduction of O2. J. Am. Chem. Soc. 2001, 123, 4938.

342. Tuczek, F.; Solomon, E. I. Excited Electronic States of Transition-Metal Dimers and the VBCI

Model: An Overview. Coord. Chem. Rev. 2001, (A.B.P Lever Special Issue) 219, 1075.343. Lehnert, N.; Ho, R. Y. N.; Que, L., Jr.; Solomon, E. I. Spectroscopic Properties and Electronic

Structure of Low-spin Fe(III)-Alkylperoxo Complexes: Homolytic Cleavage of the O-O Bond. J. Am. Chem. Soc. 2001, 123, 8271.

344. Palmer, A.; Kyu Lee, S.; Solomon, E. I. Decay of the Peroxide Intermediate in Laccase:

Reductive Cleavage of the O-O Bond. J. Am. Chem. Soc. 2001, 123, 6591.345. Anxolabéhère-Mallart, E.; Glaser, T.; Frank, P.; Aliverti, A.; Zanetti, G.; Hedman, B.; Hodgson,

K. O.; Solomon, E. I. Sulfur K-edge X-ray Absorption Spectroscopy of 2Fe- 2S Ferredoxin: Covalency of the Oxidized and Reduced 2Fe Forms and Comparison to Model Complexes. J. Am. Chem. Soc. 2001, 123, 5444.

346. Solomon, E. I. Geometric and Electronic Structure Contributions to Function in Bioinorganic

Chemistry: Active Sites in Non-Heme Iron Enzymes. Inorg. Chem. 2001, 40, 3656.347. Solomon, E. I.; Chen, P.; Metz, M.; Lee, S.; Palmer, A. E. Oxygen Binding, Activation and

Reduction to Water by Copper Proteins. Angew. Chem., Int. Ed 2001, 40, 4570.348. Chen, P.; Solomon, E. I. Frontier Molecular Orbital Analysis of Cun/O2 Reactivity. (30th

Anniversary Issue) J. Inorg. Biochem. 2002, 88, 368.349. Henson, M.J.; Mahadevan, V.; Stack, T. D. P.; Solomon, E. I. A New Cu(II) Side On Peroxo

Model Clarifies the Assignment of the Oxyhemocyanin Raman Spectrum. Inorg. Chem. 2001, 40, 5068.

350. Lehnert, N.; Ho, R. Y. N.; Que, L., Jr.; Solomon, E. I. Electronic Structure of High-Spin Iron(III)-

Alkylperoxo Complexes and Its Relation to Low-spin Analogues: Reaction Coordinate of O-O Bond Homolysis. J. Am. Chem. Soc. 2001, 123, 12802.

351. Lee, S.; DeBeer George, S.; Antholine, W. E.; Hedman, B.; Hodgson, K. O Solomon, E. I. Nature

of the Intermediate Formed in the Reduction of O2 to H2O at the Trinuclear Copper Cluster Active Site in Native Laccase. J. Am. Chem. Soc. 2002, 124, 6180.

352. Solomon, E. I. Lever 65 – A Celebration of Contributions and Service to Inorganic Chemistry.

(A.B.P. Lever Special Issue) Coord. Chem. Rev. 2001, 219, 1.353. Liang, H.; Zhang, C. X.; Henson, M. J.; Sommer, R.; Hatwell, K. R.; Kaderli, S.; Zuberbühler,

A.; Rheingold, A. L.; Solomon, E. I.; Karlin, K. D. Contrasting Copper- Dioxygen Chemistry Arising from Alike Tridentate Alkyltriamine Copper(I) Complexes. J. Am. Chem. Soc. 2002, 124, 4170.

354. Davis, M. I.; Orville, A.M.; Neese, F.; Zaleski, J. M.; Lipscomb, J. D.; Solomon, E. I.

Spectroscopic and Electronic Structure Studies of Protocatechuate 3,4-Dioxygenase: Nature of Tyrosinate-Fe(III) Bonds and Their Contribution to Reactivity. J. Am. Chem. Soc. 2002, 124,

602.

355. Chen, P.; DeBeer George, S.; Cabrito, I.; Antholine, W. E.; Moura, J.G.; Moura, I.; Hedman, B.;

Hodgson, K. O.; Solomon, E. I. Electronic Structure Description of the µ4- Sulfide Bridged Tetranuclear Cuz Center in N2O Reductase. J. Am. Chem. Soc. 2002, 124, 744.

356. Zhou, J.; Rocklin, A. M.; Lipscomb, J. D.; Que, L., Jr.; Solomon, E. I. Spectroscopic Studies of

1-Aminocyclopropane-1-Carboxylic Acid Oxidase: Molecular Mechanism and CO2 Activation in the Biosynthesis of Ethylene. J. Am. Chem. Soc. 2002, 124, 4602.

357. Palmer, A. E.; Quintanar, L.; Severance, S.; Wang, T.-P.; Kosman, D.J.; Solomon, E. I.

Spectroscopic Characterization and O2 Reactivity of the Trinuclear Cu Cluster of Mutants of the Multicopper Oxidase Fet3p. Biochemistry 2002, 41, 6438.

358. Szilagyi, R. K.; Metz, M.; Solomon, E. I. Spectroscopic Calibration of Modern Density

Functional Methods Using [CuCl4]2-. J. Phys. Chem. A. 2002, 106, 2994359. Solomon, E. I. Bioinorganic spectroscopy. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 14.

360. Enemark, J. H.; McMaster, J.; Yang, Y.; Solomon, E. I. DFT and spectroscopic studies of

molybdenum thiolate centers. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 44.361. Chen, P.; I. Cabrito, Antholine, W. E.; Moura, I.; Moura, J. G.; Solomon, E. I. Spectroscopic

studies of the CuZ center of nitrous oxide reductase. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 177.

362. Lehnert, N.; Ho, R. Y. N.; Que, L., Jr.; Fujisawa, K.; Solomon, E. I. Activation of peroxide by

high-spin and low-spin Fe(III) centers. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 313.363. Palmer, A. E.; Quintanar, L.; Severance, S.; Wang, T.-P.; Kosman, D.; Solomon, E. I. The

Activation of OB2B by the Trinuclear Cu Cluster in Multicopper Oxidases. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 370.

364. Quintanar, L.; Palmer, A. E.; Machonkin, T.; Severance, S.; Wang, T.-P.; Kosman D. J.;

Solomon, E. I. Spectroscopic characterization of the copper sites of Fet3p, a new member of the multicopper oxidases family. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 389.

365. Skulan, A. J.; Hanson, M. A.; Hsu, H.; Zheng, H.; Que, L., Jr.; Solomon, E. I. Electronic structure

of high-valent oxo-bridged binuclear nonheme iron complexes and its contribution to reactivity. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 433.

366. Stack, D.P.; Mahadevan, V.; Henson, M. J.; DuBois, J.; Hedman, B.; Hodgson, K. O.; Solomon,

E. I. Thermodynamic and reactivity studies of interconvertible µ- η2:η2 peroxo and bis µ-oxo dicopper species. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 442.

367. Strand, K. R.; Yang, Y.; Andersson, K. K.; Solomon, E. I. Circular dichroism and magnetic

circular dichroism studies of the diferrous form of the R2 subunit of ribonucleotide reductase from mouse. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 445.

368. Kemsley, J. N.; Zaleski, K. L.; Mitić, N.; Datta, S.; Acharya, T.; Caradonna, J. P.; Solomon, E. I.

Interaction of non-heme ferrous active sites with substrates: structure/function correlations for phenylalanine hydroxylase and bleomycin. J. Inorg. Biochem. 2001, 86 (ICBIC 10 Issue), 291.

369. Lehnert, N.; Ho, R. Y. N.; Neese, F.; Que, L., Jr.; Solomon, E. I. Electronic Structure and

Reactivity of Low-spin Fe(III)-Hydroperoxo Complexes: Comparison to Activated Bleomycin. J. Am. Chem. Soc. 2002, 124, 10810.

370. Neese, F.; Solomon, E. I. Interpretation and Calculation of Spin-Hamiltonian Parameters in

Transition Metal Complexes. In Magnetism: Molecules to Materials IV; Miller, J.S.; Drillon, M.; Eds,; WILEY-VCH Verlag GmbH & Co. KGaA: Weinheim, 2002, 9, 345.

371. Szilagyi, R. K.; Solomon, E. I. Electronic Structure and its Relation to Function in Copper

Proteins. Current Opinions in Biology 2002, 6, 250.372. Wasinger, E.; Mitic, N.; Hedman, B.; Caradonna, J.; Solomon, E. I.; Hodgson, K. X-ray

Absorption Spectroscopic Investigation of the Resting Ferrous and Cosubstrate-Bound Active Sites of Phenylalanine Hydroxylase. Biochemistry 2002, 41, 6211.

373. Machonkin, T.; Mukherjee, P.; Henson, M. J.; Stack, T. D. P.; Solomon, E. I. The EPR Spectrum

of a Cu(II/II/III) Cluster: Anisoptropic Exchange in a Bent Cu(II)2O2 Core. Inorg. Chim. Acta (Special Raymond Issue), 2002, 341, 39.

374. Andersson, K. K.; Schmidt, P. P.; Strand, K. R.; Katterle, B.; Palmer, A. E.; Lee, S.; Solomon, E.

I.; Gräslund, A.; Barra, A. Examples of High Frequency EPR Studies in Bioinorganic Chemistry. J. Biol. Inorg. Chem. 2003, 8, 235.

375. Basumallick, L.; DeBeer George, S.; Randall, D. W.; Hedman, B.; Hodgson, K. O.; Fujisawa, K.;

Solomon, E. I. Spectroscopic comparison of the five-coordinate [Cu(SmeIm)(HB(3,5-iPr2pz)3)] with the four-coordinate [Cu(SCPh3)(HB(3,5-iPr2pz)3)]: effect of coordination number increase on a blue copper type site. Inorg. Chim. Acta (Special Weighardt Issue) 2002, 337, 357.

376. Tuczek, F.; Solomon, E. I. The Valance Bond Configuration Interaction Model. In Comp. Coord.

Chem. II, Ed. 2003, Vol. 1, 541-557.377. Lehnert, N.; Solomon, E. I. Density-functional investigation on the mechanism of H-atom

abstraction by lipoxygenase. J. Biol. Inorg. Chem. 2003, 8, 294.378. Chen, P.; Cabrito, I.; Moura, I.; Moura, J. G.; Solomon, E. I. Spectroscopic and Electronic

Structure Studies of the µ4-Sulfide Bridged Tetranuclear Cuz Cluster in N2O Reductase: Molecular Insight into the Catalytic Mechanism. J. Am. Chem. Soc. 2002, 124, 10497.

379. Kennepohl, P.; Solomon, E. I. Spectroscopy and Electronic Structure of [FeX4]n-(X = Cl, SR)

Complexes: Contributions to Electron Transfer in Bioinorganic Chemistry. Comp. Coord. Chem. II 2004, Vol. 2, 691.

380. Kennepohl, P.; Solomon, E. I. Electronic Structure Contributions to Electron-Transfer Reactivity

in Iron-Sulfur Active Sites: 1. Photoelectron Spectroscopic Determination of Electronic Relaxation. Inorg. Chem. 2003, 42, 679.


in Iron-Sulfur Active Sites: 2. Reduction Potentials. Inorg. Chem. 2003, 42,689.


in Iron-Sulfur Active Sites: 3. Kinetics of Electronic Transfer. Inorg. Chem. 2003, 42, 696.383. Skulan, A. J.; Hanson, M. A.; Hua-fen Hsu, Yanhong Dong, Que, L., Jr.; Solomon, E. I.

Spectroscopic Study of [Fe2O2(5-Et3-TPA)2]3+: Nature of the Fe2O2 Diamond Core and Its Possible Relevance to High-Valent Binuclear Non-Heme Enzyme Intermediates. J. Am. Chem. Soc. 2003, 125, 7344.

384. Collman, J. P.; Katja E. Berg, Christopher J. Sunderland, Ally Aukauloo, Vance, M. A.; Solomon,

E. I. Distal Metal Effects in Cobalt Porphyrins Related to CcO. Inorg. Chem. 2002, 4, 6583.385. Mirica, L. M.; Vance, M.; Jackson Rudd, D. A.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.;

Stack, T. D. P. A Stabilized µ-η2:η2 Peroxodicopper(II) Complex with a Secondary Diamine Ligand and Its Tyrosinase-like Reactivity. J. Am. Chem. Soc. 2002, 124, 9332.

386. Lehnert, N.; Fujisawa K.; Solomon, E. I. Electronic Structure and Reactivity of High- Spin Iron-

Alkyl- and -Pterinperoxo Complexes. Inorg. Chem. 2003, 42, 469.387. Chen, P.; Root, D. E.; Campochiaro, C.; Fujisawa, K.; Solomon, E. I. Spectroscopic and

Electronic Structure Studies of the Diamagnetic Side-On CuII-Superoxo Complex Cu(O2)[HB(3-R-5- iPrpz)3]: Antiferromagnetic Coupling vs. Covalent Delocalization. J. Am. Chem. Soc. 2003, 125, 466.

388. Helton, M. E.; Chen, P.; Paul, P. P.; Tyeklár, Z.; Sommer, R.; Zhakarov, L.; Rheingold, A. L.;

Solomon, E. I.; Karlin, K. D. Reaction of Elemental Sulfur with a Copper(I) Complex Forming a trans-µ-1,2 End-On Disulfide Complex: New Directions in Copper- Sulfur Chemistry. J. Am. Chem. Soc. 2003, 125, 1160.

389. Solomon, E. I.; Davis, M. I.; Neese, F.; Pau, M.Y. M. Variable-Temperature Variable- Field Magnetic Circular Dichroism (VTVH MCD) Combined with Electron Paramagnetic Resonance (EPR); Polarization of Electronic Transitions in Solution. In Paramagnetic Resonance of Metallobiomolecules in ACS Symposium series 2003, 328.

390. Wasinger, E. C.; Davis, M.; Pau, M.; Orville, A. M.; Zaleski, J. M.; Hedman, B.; Lipscomb, J.

D.; Hodgson, K. O.; Solomon, E. I. Spectroscopic Studies of the Effect of Ligand Donor Strength on the Fe-NO Bond in Intradiol Dioxygenases. Inorg. Chem. 2003, 42, 365.

391. Neidig, M. L.; Solomon, E. I., review of Three-Dimensional Structure of a Purple Lipoxygenase.

Chemtracts-Inorg. Chem. 2002, Vol. 15, 417.392. Henson, M. J.; Vance, M. A.; Zhang, C. X.; Liang, H. C.; Karlin, K. D.; Solomon, E. I. Resonance

Raman Investigation of Equatorial Ligand Donor Effects on the Cu2O22+ Core in End-on and

Side-on µ-Peroxo-Dicopper(II) and Bis-µ-oxo-Dicopper(III) Complexes. J. Am. Chem. Soc. 2003, 125, 5186.

393. Skulan, A. J.; Hanson, M. A.; Hsu, H.; Dong, Y.; Que, L., Jr.; Solomon, E. I. EPR Spectroscopy

of [Fe2O2(5-Et3-TPA)2]3+: Electronic Origin of the Unique Spin- Hamiltonian Parameters of the Fe2

III,IVO2 Diamond Core. Inorg. Chem. 2003, 42, 6489.394. Davis, M. I.; Wasinger, E. C.; Decker, A.; Pau, M. Y. M.; Vaillancourt, F. H.; Bolin, J. T.; Eltis,

L. D.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Spectroscopic and Electronic Structure Studies of 2,3-Dihydroxybiphenyl 1,2-Dioxygenase: O2 Reactivity of the Non-Heme Ferrous Site in Extradiol Dioxygenases. J. Am. Chem. Soc. 2003, 125, 11214.

395. Szilagyi, R. K.; Lim, B.S.; Glaser, T.; Holm, R. H.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.

Description of the Ground State Wave Function of Ni Dithiolenes using Sulfur K-edge X-ray Absorption Spectroscopy. J. Am. Chem. Soc. 2003, 125, 9158.

396. Palmer, A. E.; Szilagyi, R. K.; Cherry, J. R.; Jones, A.; Xu, F.; Solomon, E. I. Spectroscopic

Characterization of the Leu513His Variant of Fungal Laccase: Effect of Increased Axial Ligand Interaction on the Geometric and Electronic Structure of the Type 1 Cu site. Inorg. Chem. 2003, 42, 4006.

397. Jackson, W. E.; Farges, F.; Yeager, M.; Mabrouk, P. A.; Rossano, S.; Waychunas, G. A.;

Solomon, E. I. Brown, G. E., Jr. Multi-spectroscopic study of Fe(II) in silicate glasses: Implications for the coordination environment of Fe(II) in silicate melts. Geochimica et Cosmochimica Acta 2005, 69, 4315.

398. Solomon, E. I. Structure/function correlations over non-heme iron enzymes. J. Inorg. Biochem.

2003, 96 (ICBIC 11 Issue) 62.399. Mitić, N.; Saleh, L.; Bollinger, J. M., Jr.; Solomon, E. I. First MCD characterization of

intermediate X in ribonucleotide reductase: Insight into the geometric and electronic structure description of X. J. Inorg. Biochem. 2003, 96 (ICBIC 11 Issue) 191.

400. Skulan, A. J.; Brunold, T.; Hanson, M. A.; Que, L., Jr.; Solomon, E. I. Electronic structure of the

oxygen activating intermediates of ribonucleotide reductase: the peroxo intermediate and a model complex of the high-valent intermediate, X. J. Inorg. Biochem. 2003, 96 (ICBIC 11 Issue) 231.

401. Wei, P.; Skulan, A. J.; Mitić, N.; Yang, Y.; Saleh, L.; Bollinger, J. M., Jr.; Solomon, E. I. Circular

dichroism and magnetic circular dichroism studies of the reduced binuclear nonheme iron sites of D84E and D84E/W48F ribonucleotide reductase mutants. Comparison to reduced methane monooxygenase and contributions to O2 reactivity. J. Inorg. Biochem. 2003, 96 (ICBIC 11 Issue) 250.

402. Decker, A.; Lehnert, N.; Chow M. S.; Solomon E. I. Interactions of mononuclear nonheme iron

sites with dioxygen: Studies on electronic structure and reactivity. J. Inorg. Biochem. 2003, 96 (ICBIC 11 Issue) 124.

403. Schenk, G.; Neidig, M. L.; Zhou J.; Holman, T. R.; Solomon E. I. A. J. Inorg. Biochem. 2003, 96

(ICBIC 11 Issue) 225.404. Kemsley, J. N.; Wasinger, E. C.; Datta, S.; Mitić, N.; Acharya, T.; Hedman, B.; Caradonna, J. P.;

Hodgson, K. O.; Solomon, E. I. Spectroscopic and Kinetic Studies of PKU-Inducing Mutants of Phenylalanine Hydroxylase: Arg158Gln and Glu280Lys. J. Am. Chem. Soc. 2003, 125, 5677.

405. Solomon, E. I.; Decker, A.; Lehnert, N. Perspective: Non-Heme Iron Enzymes: Contrasts to

Heme Catalysis. (Thematic Issue on Bioinorganic Chemistry) Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 3589.

406. Solomon, E. I.; Neidig, M. L.; Schenk, G.; Magnetic Circular Dichroism of Paramagnetic Species.

Comp. Coord. Chem. II Vol 2 2003, 339.407. Solomon, E. I. Basumallick, L.; Dey, A.; Sarangi, R. Electron Transfer Sites in Bioinorganic

Chemistry. (Special Issue on Bioinorganic Chemistry) Proc. of Indian Natl. Sci. Acad. 2004, 70, 267.

408. Wang, T.-P.; Quintanar, L.; Severance, S.; Solomon, E. I.; Kosman D. J. Targeted Suppression

of the Ferroxidase and Iron Trafficking Activities of the Multicopper Oxidase, Fet3p, from Saccharomyces cerevisiae. J. Biol. Inorg. Chem. 2003, 8, 611.

409. Chen, P.; Fujisawa, K.; Helton, M. E.; Karlin, K. D Solomon, E. I. Spectroscopy and Bonding in

Side-On and End-On Cu2(S2) Cores: Comparison to Peroxide Analogues. J. Am. Chem. Soc. 2003, 125, 6394.

410. Schenk, G.; Neidig, M. L.; Zhou, J.; Holman, T. R.; Solomon, E. I. Spectroscopic

Characterization of Soybean Lipoxygenase-1 Mutants: The Role of Second Coordination Sphere Residues in the Regulation of Enzyme Activity. Biochemistry 2003, 42, 7294.

411. Wasinger, E. C.; DeGroot, M. F.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. L-edge X- ray

Absorption Spectroscopy of Non-Heme Iron Sites I: Experimental Determination of Differential Orbital Covalency. J. Am. Chem. Soc. 2003, 125, 12894.

412. Kemsley, J. N.; Chow, M. S.; Loeb Zaleski, K.; Decker, A.; Shishova, E. Y.; Wasinger, E. C.;

Hedman, B.; Hodgson, K. O.; Solomon, E. I. Spectroscopic Studies of the Interaction of Ferrous Bleomycin with DNA. J. Am. Chem. Soc. 2003, 125, 10810.

413. Collman, J. P.; Sunderland, C. J.; Berg, K. E.; Vance, M. A.; Solomon, E. I. Spectroscopic

Evidence for a Heme-superoxide/Cu(I) Intermediate in a Functional Model of Cytochrome c Oxidase. J. Am. Chem. Soc. 2003, 125, 6648.

414. DeBeer George, S.; Basumallick, L.; Szilagyi, R. K.; Randall, D. W.; Hill, M. G.; Nersissian, A.

M.; Valentine, J. S.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Spectroscopic Investigation of Stellacyanin Mutants: Axial Ligand Interactions at the Blue Copper Site. J. Am. Chem. Soc. 2003, 125, 11314.

415. Solomon, E. I.; Szilagyi, R. K.; DeBeer George, S.; Basumallick, L. Electronic Structures of

Metal Sites in Proteins and Models: Contributions to Function in Blue Copper Proteins. Chem. Rev. (Editor’s Choice Article for 2004) 2004, 104, 419.

416. Strand, K. R.; Yang, Y.; Andersson, K. K.; Solomon, E. I. Circular Dichroism and Magnetic

Circular Dichroism Studies of the Biferrous Form of the R2 subunit of Ribonucleotide Reductase from Mouse: Comparison to the R2 from Escherichia coli and Other Binuclear Ferrous Enzymes.

Biochemistry 2003, 42, 12223.

417. Smolentsev, G.; Soldatov, A.V.; Wasinger, E.; Solomon, E.; Hodgson, K.; Hedman, B.

Investigation of the Local Structure of Fe(II) Bleomycin and Peplomycins using Theoretical Analysis of Xanes. Physica Scripta. 2005, Vol. T115, 862.

418. Mitić, N.; Saleh, L.; Schenk, G.; Bollinger, Jr. J. M.; Solomon, E. I. Rapid-Freeze- Quench

Magnetic Circular Dichroism of Intermediate X in Ribonucleotide Reductase: New Structural Insight. J. Am. Chem. Soc. 2003, 125, 11200.

419. Jones, P. M.; May, J. A.; Reitz, J. B.; Solomon, E. I. Photoelectron Spectroscopic and

ElectronicStructure Studies of CH2O Bonding and Reactivity on ZnO Surfaces: Steps in the Methanol Synthesis Reaction. Inorg. Chem. 2004, 43, 3349.

420. Schenk, G.; Pau, M. Y. M.; Solomon, E. I. Comparison between the Geometric and Electronic

Structures and Reactivities of {FeNO}7 and {FeO2}8 Complexes: A Density Functional Theory Study. J. Am. Chem. Soc. 2004, 126, 505.

421. Basumallick, L.; Szilagyi, R. K.; Zhao, Y.; Shaphigh, J. P.; Sholes, L.P.; Solomon, E. I.

Spectroscopic Studies of the Met182Thr Mutant of Nitrite Reductase: Role of the Axial Ligand in the Geometric and Electronic Structure of Blue and Green Copper Sites. J. Am. Chem. Soc. 2003, 125, 14784.

422. E. I. Solomon, Basumallick, L.; Chen, P.; Kennepohl, P. Variable Energy Photoelectron

Spectroscopy: Electronic Structure and Electronic Relaxation: Synchroton Radiation in Inorganic and Bioinorganic Chemistry thematic issue. Coord. Chem. Rev. 2005, 249, 229.

423. Wei, P.; Skulan, A. J.; Mitić, N.; Yang, Y.; Saleh, L.; Bollinger, J. M., Jr.; Solomon, E. I.

Electronic and Spectroscopic Studies of the Non-Heme Reduced Binuclear Iron Sites of Two Ribonucleotide Reductase Variants: Comparison to Reduced Methane Monooxygenase and Contributions to O2 Reactivity. J. Am. Chem. Soc. 2004, 126, 3777.

424. Ghosh, S.; Gorelsky, S. I.; Chen, P.; Cabrito, I.; Moura, J.G.; Moura, I.; Solomon, E. I. Activation

of N2O Reduction by the Fully Reduced µ4-Sulfide Bridged Tetranuclear Cuz Cluster in Nitrous Oxide Reductase. J. Am. Chem. Soc. 2003, 125, 15708.

425. Solomon, E. I.; Hedman, B.; Hodgson, K. O.; Dey, A.; Szilagyi, R. Ligand K-edge X- Ray

Absorption Spectroscopy: Covalency of Ligand-Metal Bonds: Synchroton Radiation in Inorganic and Bioinorganic Chemistry thematic issue. Coord. Chem. Rev. 2005, 249, 97.

426. Smolentsev, G.; Soldatov, A.V.; Wasinger, E.; Solomon, E.; Hodgson, K.; Hedman, B. Axial

Ligation Fe(II)-Bleomycin Probed by XANES Spectroscopy. Inorg. Chem. 2004, 43, 1825.427. Szilagyi, R. K.; Bryngelson, P. A.; Maroney, M. J.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.

S K-edge X-ray Absorption Spectroscopic Investigation of the Ni- Containing Superoxide Dismutase Active Site: New Structural Insight and Mechanism. J. Am. Chem. Soc. 2004, 126, 3018.

428. Chen, P.; Bell, J.; Eipper, B. A.; Solomon, E. I. Oxygen Activation by the Non-Coupled Binuclear

Copper Active Site in Peptidylglycine α-Hydroxylating Monooxygenase. Spectroscopic Definition of the Resting Sites and the Putative CuII

M-OOH Intermediate. Biochemistry 2004, 43, 5735.

429. Chen, P.; Gorelsky, S. I.; Ghosh, S.; Solomon, E. I. N2O Reduction by the µ4-Sulfide Bridged

Tetranuclear Cuz Cluster Active Site. Angew. Chem., Int. Ed. 2004, 43, 4132.430. Chen, P.; Solomon, E. I. Oxygen Activation by the Noncoupled Binuclear Copper Site in

Peptidylglycine α-Hydroxylating Monooxygenase. Reaction Mechanism and Role of the Noncoupled Nature of the Active Site. J. Am. Chem. Soc. 2004, 126, 4991.

431. Neidig, M. L.; Kavana, M.; Moran, G. R.; Solomon, E. I. CD and MCD Studies of the Non-

Heme Ferrous Active Site in (4-Hydroxyphenyl) pyruvate Dioxygenase: Correlation Between Oxygen Activation in the Extradiol and α-KG Dependent Dioxygenases. J. Am. Chem. Soc. 2004, 126, 4486.

432. Decker, A.; Rohde, J.; Que, L., Jr.; Solomon, E. I. Spectroscopic and Quantum Chemical

Characterization of the Electronic Structure and Bonding in a Non-Heme Fe(IV)=O Complex. J. Am. Chem. Soc. 2004, 126, 5378.

433. Holm, R. H.; Solomon, E. I. Preface: Biomimetic Inorganic Chemistry. Chem. Rev. 104, 2004,

347.434. Solomon, E. I. Preface: Synchroton Radiation in Inorganic and Bioinorganic Chemistry. Coord.

Chem. Rev. 2005, 249, 1.435. Liang, H. C.; Henson, M. J.; Hatcher, L. Q.; Vance, M. A.; Xin Zhang, C.; Lahti, D.; Kaderli, S.;

Sommer, R. D.; Rheingold, A. L.; Zuberbuhler, A. D.; Solomon, E. I.; Karlin, K. D. Solvent Effects on the Conversion of Dicopper(II) µ-η2:η2-Peroxo to Bis-µ-oxo Dicopper(III) Complexes: Direct Probing of the Solvent Interaction. Inorg. Chem. 2004, 43, 4115.

436. Quintanar, L.; Gebhard, M. S.; Wang, T.-P.; Kosman D. J.; Solomon, E. I. Ferrous Binding to

the Multicopper Oxidases Saccharomyces cerevisiae Fet3p and Human Ceruloplasmin: Contributions to Ferroxidase Activity. J. Am. Chem. Soc. 2004, 126, 6579.

437. Skulan, A. J.; Brunold, T. C.; Baldwin, J.; Saleh, L.; Bollinger, J. M., Jr.; Solomon, E. I. Nature

of the Peroxo Intermediate of the W48F/D84E Ribonucleotide Reductase Variant: Implications for O2 Activation by Binuclear Non-Heme Iron Enzymes. J. Am. Chem. Soc. 2004, 126, 8842.

438. Dey, A.; Glaser, T.; Couture, M. M. J.; Eltis, L. D.; Holm, R. H.; Hedman, B.; Hodgson, K. O.;

Solomon, E. I. Ligand K-edge X-ray Absorption Spectroscopy of [Fe4S4]1+,2+,3+ Clusters: Changes in Bonding and Electronic Relaxation upon Redox. J. Am. Chem. Soc. 2004, 126, 8320.

439. Chen, P.; Solomon, E. I. O2 activation by binuclear Cu sites: Noncoupled versus exchange

coupled reaction mechanisms. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 13105.

440. Dey, A.; Glaser, T.; Moura, J. J. G.; Holm, R. H.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.

Ligand K-edge X-ray Absorption Spectroscopy and Density Functional Theory Calculations on [Fe3S4]0,+ Clusters: Effects of Bonding on Delocalization, Redox and its Perturbation by the Protein Environment. J. Am. Chem. Soc. 2004, 126, 16868.

441. Yoon, J.; Mirica, L. M.; Stack, T. D. P.; Solomon, E. I. Spectroscopic Demonstration of a Large

Antisymmetric Exchange Contribution to the Spin-Frustrated Ground State of a DB3B Symmetric Hydroxy-Bridged Trinuclear Cu(II) Complex: Ground-to-Excited State Superexchange Pathways. J. Am. Chem. Soc. 2004, 126, 12586.

442. DeBeer George, S.; Brant, P.; Solomon, E. I. Metal and Ligand K-edge XAS of Organotitanium

Complexes: Metal 4p and 3d Contributions to Pre-edge Intensity and their Contributions to Bonding. J. Am. Chem. Soc. 2005, 127, 667.

443. Kennepohl, P.; Neese, F.; Schweitzer, D.; Jackson, H. L.; Kovacs, J. A.; Solomon, E. I.

Spectroscopy of Non-Heme Iron Thiolate Complexes: insight into the electronic structure of the low spin active site of Nitrile Hydratase. Inorg. Chem. 2005, 44, 1826.

444. Basumallick, L.; Sarangi, R.; DeBeer George, S.; Elmore, B.; Hooper, A. B.; Hedman, B.;

Hodgson, K. O.; Solomon, E. I. Spectroscopic and Density Functional Studies of the Red Copper Site in Nitrosocyanin: Role of the Protein in Determining Active Site Geometric and Electronic Structure. J. Am. Chem. Soc. 2005, 127, 3531.

445. Decker, A.; Solomon, E. I. Comparison of Fe(IV)=O Heme and Non-Heme Species: Electronic

Structures, Bonding and Reactivities. Angew. Chem., Int. Ed. 2005, 44, 2252.446. Salas, J.; Solomon, E. I. Dioxygen Binds End-On to Mononuclear Copper in a Precatalytic

Enzyme Complex. Chemtracts 2004, 17, 351.447. Aboelella, N. W.; Kryatov, S. V.; Gherman, B. F.; Brennessel, W. W.; Young, Jr. V. G.; Sarangi,

R.; Rybak-Akimova, E. V.; Hodgson, K. O.; Hedman, B.; Solomon, E. I.; Cramer, C. J.; Tolman, W. B.; Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu/O2 Adducts. J. Am. Chem. Soc. 2004, 126, 16896.

448. Rulíšek, L.; Solomon, E. I.; Ryde, U. A Combined Quantum and Molecular Mechanical Study

of the O2 Reductive Cleavage in the Catalytic Cycle of Multicopper Oxidases. Inorg. Chem. 2005, 44, 5612.

449. del Rio, D.; Sarangi, R.; Chufan, E. E.; Karlin, K. D.; Hedman, B.; Hodgson, K. O.; Solomon, E.

I. Geometric and Electronic Structure of the Heme-Peroxo-Copper Complex [(F8TPP)FeIII-(O22-

)-CuII(TMPA)](ClO4). J. Am. Chem. Soc. 2005, 127, 11969.450. Xiao, Y.; Dey, A.; Wang, H.; George, S. J.; Smith, M. C.; Adams, M. W. W.; Jenney, F. E., Jr.;

Sturhahn, W.; Alp, E. E.; Zhao, J.; Yoda, Y.; Solomon, E. I.; Cramer, S. P. Normal Mode Analysis of Pyrococcus furiosus Rubredoxin via Nuclear Resonance Vibrational Spectroscopy (NRVS) and Resonance Raman Spectroscopy. J. Am. Chem. Soc. 2005, 127, 14596.

451. Decker, A.; Solomon, E. I. Dioxygen Activation by Copper, Heme and Non-Heme Iron

Enzymes: Comparison of Electronic Structures and Reactivities. Curr. Opin. Chem. Biol. 2005, 9, 152.

452. Quintanar, L.; Stoj, C.; Wang, T.-P.; Kosman D. J.; Solomon, E. I. The Role of Aspartate 94 In

The Decay of the Peroxide Intermediate in the Multicopper Oxidase Fet3p. Biochemistry 2005, 44, 6081.

453. Quintanar, L.; Yoon, J.; Aznar, C.; Palmer, A. E.; Andersson, K.; Britt, D.; Solomon, E.I.

Spectroscopic and Electronic Structure Studies of the Trinuclear Cu Cluster Active Site of the Multicopper Oxidase Laccase: Nature of its Coordination Unsaturation. J. Am. Chem. Soc. 2005, 127, 13832.

454. Solomon, E. I. Preface Forum: Functional Insight from Physical Methods on Metalloenzymes.

Inorg. Chem. 2005, 44, 723.455. Gorelsky, S.; Basumallick, L.; Vura-Weis, J.; Sarangi, R.; Hodgson, K. O.; Hedman, B.;

Fujisawa, K.; Solomon, E. I. Spectroscopic and DFT Investigation of [M{HB(3,5-iPr2pz)3}(SC6F5)] {M = Mn, Fe, Co, Ni, Cu, and Zn) Model Complexes: Periodic Trends in Metal-thiolate Bonding. Inorg. Chem. 2005, 44, 4947.

456. Mirica, L. M.; Vance, M.; Jackson Rudd, D.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.; Stack,

D. P. Tyrosinase Reactivity from a Model Complex: An Alternative Hydroxylation Mechanism. Science 2005, 308, 1890.

457. Dey, A.; Okamura, T.; Ueyama, N.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Sulfur K-Edge

XAS and DFT Calculations on P450 Model Complexes: Effects of Hydrogen Bonding on Electronic Structure and Redox Potentials. J. Am. Chem. Soc. 2005, 127, 12046.

458. Yoon, J.; Mirica, L. M.; Stack, T. D. P.; Solomon, E. I. Variable-Temperature, Variable- Field

Magnetic Circular Dichroism Studies of Tris-Hydroxy- and µ3-Oxo Bridged Trinuclear Cu(II) Complexes: Evaluation of Proposed Structures of the Native Intermediate of the Multicopper Oxidases. J. Am. Chem. Soc. 2005, 127, 13680.

459. Yoon, J.; Solomon, E. I. Ground State Electronic and Magnetic Properties of a µ3-Oxo Trinuclear

Cu(II) Complex: Correlation to the Native Intermediate of the Multicopper Oxidases. Inorg. Chem. 2005, 44, 8076.

460. Wei, P.-p.; Skulan, A. J.; Wade, H.; DeGrado, W.F.; Solomon, E. I. Spectroscopic and

Computational studies of the de Novo Designed Protein DF2t: Correlation to the Biferrous Active site of Ribonucleotide Reductase and Factors that Affect O2 Reactivity. J. Am. Chem. Soc. 2005, 127, 16098.

461. Neidig, M. L.; Decker, A.; Kavana, M.; Moran, G. R.; Solomon, E. I. Spectroscopic and

Computational Studies of NTBC Bound to the Non-Heme Iron Enzyme (4- Hydroxyphenyl)pyruvate Dioxygenase: Active Site Contributions to Drug Inhibition. Biochemical and Biophysical Research Comm. (Special Issue in 50th Anniversary of the

oxygenesis) 2005, 338, 206.

462. Neidig, M. L.; Solomon, E. I. Structure-Function Correlations Over Oxygen Activating Non-

Heme Iron Enzymes. Chem. Comm. (Featured Cover) 2005, 5843.463. Li, L.; Narducci Sarjeant, A. A.; Vance, M. A.; Zakharov, L. N.; Rheingold, A. L.; Solomon, E.

I.; Karlin, K. D. Exogenous Nitrile Substrate Hydroxylation by a New Dicopper-Hydroperoxide Complex. J. Am. Chem. Soc. 2005, 127, 15360.

464. Dey, A.; Roche, C. L.; Walters, M. A.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. Sulfur K-

Edge XAS and DFT Calculations on [Fe4S4]2+ Clusters: Effects of H-bonding and Structural Distortion on Covalency and Spin Topology. Inorg. Chem. 2005, 44, 8349.

465. Dey, A.; Chow, M. S.; Taniguchi, K.; Lugo-Mas, P.; Davin, S.; Maeda, M.; Kovacs, J. A.; Odaka,

M.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. Sulfur K-edge XAS and DFT Calculations on Nitrile Hydratase: Geometric and Electronic Structure of the Non- heme Iron Active Site. J. Am. Chem. Soc. 2006, 128, 533.

466. Hansen, D. F.; Gorelsky, S. I.; Sarangi, R.; Christensen, H. E. M.; Solomon, E. I.; Led, J. I.

Reinvestigation of the Method to Map the Electronic Structure of Blue Copper Proteins by NMR Relaxation. J. Biol. Inorg. Chem. 2006, 11, 277.

467. Gorelsky, S. I.; Ghosh, S.; Solomon, E. I. Mechanism of N2O Reduction by the µ4-S tetranuclear

CuZ Cluster of Nitrous Oxide Reductase. J. Am. Chem. Soc. 2006, 128, 278.468. Collman, J.; Yan, Y-L.; Eberspacher, T.; Xie, X.; Solomon, E. I. Oxygen Binding of Water-

Soluble Cobalt Porphyrins in Aqueous Solution. Inorg. Chem. 2006, 45, 9628.469. Hatcher, L.; Vance, M.; Sarjeant, A. N.; Solomon, E. I.; Karlin, K. D. Copper-Dioxygen Adducts

and the Side-on Peroxo Dicopper(II)/Bis(µ-oxo) Dicopper(III) Equilibrium: Significant Ligand Electronic Effects. Inorg. Chem. 2006, 45, 3004.

470. Decker, A.; Chow, M. S.; Kemsley, J. N.; Lehnert, N.; Solomon, E. I. Direct Hydrogen- Atom

Abstraction by Activated Bleomycin: An Experimental and Computational Study. J. Am. Chem. Soc. 2006, 128, 4719.

471. DeBeer George, S.; Huang, K-W.; Waymouth, R. M.; Solomon, E. I. Metal and Ligand K-edge

XAS of Titanium-TEMPO Complexes: Determination of Oxidation States and Insights into Ti-O Bond Homolysis. Inorg. Chem. 2006, 45, 4468.

472. Mirica, L. M.; Jackson Rudd, D.; Vance, M.; Solomon, E. I.; Hodgson, K. O.; Hedman, B.; Stack,

D. P. µ-η2η2-Peroxodicopper(II) Complex with a Secondary Diamine Ligand: A Functional Model of Tyrosinase. J. Am. Chem. Soc. 2006, 128, 2654.

473. Yoon, J.; Solomon, E. I. Electronic Structures of Exchange Coupled Trigonal Trimeric Cu(II)

Complexes: Spin Frustration, Antisymmetric Exchange and Pseudo-A terms and their Relation to O2 Activation in the Multicopper Oxidases. Coord. Chem. Rev. 2007, 251, 379.

474. Decker, A.; Clay, M. D.; Solomon, E. I. Spectroscopy and Electronic Structures of Mono- and

Binuclear High-Valent Non-Heme Iron-Oxo Systems. J. Inorg. Biochem. 2006, 100, 697.

475. Solomon, E. I.; Gorelsky, S. I.; Dey, A. Metal-Thiolate Bonds in Bioinorganic Chemistry.

Journal of Computational Chemistry 2006, 27, 1415.476. Sergraves, E. N.; Chruszcz, M.; Neidig, M. L.; Ruddat, V.; Zhou, J.; Wecksler, A. T.; Minor, W.;

Solomon, E. I.; Holman, T. R. Kinetic, Spectroscopic, and Structural Investigations of the Soybean Lipoxygenase-1 First Coordination Sphere Mutant, Asn694Gly. Biochemistry 2006, 45, 10233.

477. Yoon, J.; Solomon, E. I. Unique spectroscopic features and electronic structures of copper

proteins: relation to reactivity (Invited Review). In Biological Magnetic Resonance; G. R. Hanson, L. J. Berliner, Eds.; Springer Publishers: New York, 2009; Vol 28.

478. Hatcher, L.Q.; Lee, D-H.; Vance, M. A.; Milligan, A. E.; Sarangi, R.; K. O. Hodgson, K. O.;

Hedman, B.; Solomon, E. I.; Karlin, K. D. Dioxygen Reactivity of a Copper (I) Complex with a N3S Thioether Chelate; Peroxo-Dicopper (II) Formation Including Sulfur-Ligation. Inorg. Chem. 2006, 45, 10055.

479. Ryde, U.; Hsiao, Y-W.; Rulisek, L.; Solomon, E. I. Identification of the peroxy adduct in multi-

copper oxidases by a combination of computational chemistry and EXAFS measurements. J. Am. Chem. Soc. 2007, 129, 726.

480. Dey, A.; Hocking, R. K.; Larsen, P.; Borovik, A. S.; Hodgson, K. O.; Hedman, B.; Solomon, E.

I. X-ray Absorption Spectroscopy and Density Functional Theory Studies of [(H3buea)FeIII-X]n-

(X= S2-, O2-, OH- ): Comparison of Bonding and Hydrogen Bonding in Oxo and Sulfido Complexes. J. Am. Chem. Soc. 2006, 128, 9825.

481. Kitagawa, T.; Dey, A.; Lugo-Mas, P.; Benedict, J.; Kaminsky, W.; Solomon, E. I.; Kovacs, J. A.

A Functional Model for the Cysteinate-Ligated Non-Heme Iron Enzyme Superoxide Reductase (SOR). J. Am. Chem. Soc. 2006, 128, 14448.

482. Lugo-Mas, P.; Dey, A.; Xu, L.; Davin, S. D.; Benedict, J.; Kaminsky, W.; Hedman, B.; Hodgson,

K. O.; Solomon, E. I.; Kovacs, J. A. How Does Single Oxygen Atom Addition Affect the Properties of an Fe–Nitrile Hydratase Analogue? The Compensatory Role of the Unmodified Thiolate. J. Am. Chem. Soc. 2006, 128, 11211.

483. Hocking, R. K.; Wasinger, E. C.; DeGroot, M. F.; Hodgson, K. O.; Hedman, B.; Solomon, E. I.

Fe L-edge XAS studies of K4[Fe(CN)6] and K3[Fe(CN)6]: a Direct Probe of Back-Bonding. J. Am. Chem. Soc. 2006, 128, 10442.

484. Neidig, M. L.; Decker, A.; Choroba, O. W.; Huang, F.; Kavana, M.; Moran, G. R.; Spencer, J.

B.; Solomon, E. I. Spectroscopic and electronic structure studies of aromatic electrophilic attack and hydrogen-atom abstraction by non-heme iron enzymes. Proc. Natl. Acad. Sci. U.S.A. (Inagural) 2006, 103, 12966.

485. Sarangi, R.; Aboelella, N.; Fujisawa, K.; Tolman, W. B.; Hedman, B.; Hodgson, K. O.; Solomon,

E. I. X-Ray Absorption Edge Spectroscopy and Computational Studies on LCuO2 Species: Superoxide-CuII versus Peroxide-CuIII Bonding. J. Am. Chem. Soc. 2006, 128, 8286.

486. Sarangi, R.; Benfatto, M.; Hayakawa, K.; Bubacco, L.; Solomon, E. I.; Hodgson, K. O.; Hedman,

B. MXAN analysis of the XANES energy region of a mononuclear copper complex: Applications to Bioinorganic Systems. Inorg. Chem. 2005, 44, 9652.

487. Solomon, E. I. Spectroscopic Methods in Bioinorganic Chemistry: Blue to Green to Red Copper

Sites. Inorg. Chem. (Invited Award Paper) 2006, 45, 8012.488. Stoj, C.; Augustine, A. J.; Zeigler, L.; Solomon, E. I; Kosman D. J.Structural Basis of the Ferrous

Iron Specificity of the Yeast Ferroxidase, Fet3p. Biochemistry 2006, 45, 12741.489. Neidig, M. L.; Brown, C. D.; Kavana, M.; Choroba, O. W.; Spencer, J. B.; Moran G. R.; Solomon,

E. I. Spectroscopic and Electronic Structure Studies of the Role of Active Site Interactions in the Decarboxylation Reaction of α-keto Acid-dependent Dioxygenases. J. Inorg. Biochem. 100th Anniversary Issue 2006, 12, 2108.

490. Hocking, R. K.; Wasinger, E. C.; Yan, F. Y-L.; DeGroot, M. F.; Walker, F. A.; Hodgson, O.;

Hedman, B.; Solomon, E. I. Fe L-Edge X-ray Absorption Spectroscopy of Low- Spin Heme Relative to Non-heme Fe Complexes: Delocalization of Fe d-Electrons into the Porphyrin Ligand. J. Am. Chem. Soc. 2007, 129, 113.

491. Sarangi, R.; DeBeer George, S.; Rudd, D. J.; Szilagyi, R. K.; Ribas, X.; Rovira, C.; Almeida, M.;

Hodgson, K. O.; Hedman, B.; Solomon, E. I. Sulfur K-edge X-ray Absorption Spectroscopy as a Probe of Ligand-Metal Bond Covalency: Metal vs Ligand Oxidation in Copper and Nickle Dithiolene Complexes. J. Am. Chem. Soc. 2007, 129, 2316.

492. Wei, P.-p.; Tomter, A. B.; Røhr, Å. K.; Andersson, K. K.; Solomon, E. I. Circular Dichroism

and Magnetic Circular Dichroism Studies of the Active Site of P53R2 from Human and Mouse: Iron Binding and Nature of the Biferrous Site Relative to other Ribonucleotide Reductases. Biochemistry 45 2006, 14043.

493. Chalupsky, J.; Neese, F.; Solomon, E. I.; Ryde; U.; Rulisek, L. Multireference ab initio

Calculations on the Reaction Intermediates of the Multicopper Oxidases. Inorg. Chem. 2006, 45, 11051.

494. Ray, K.; DeBeer George, S.; Solomon, E. I.; Wieghardt, K.; Neese, F. Description of the Ground

State Covalencies of the Bis (dithiolato) Transition Metal Complexes Using X- ray Absorption Spectroscopy and Time-Dependent-Density-Functional Calculations. Chemistry European Journal 13, 2007, 2783.

495. Song, W. J.; W. J. Seo, W. J.; DeBeer George, S.; Ohta, T.; Song, R.; Kang, M.-J.; Tosha, T.;

Kitagawa, T.; Solomon, E. I.; Nam, W. Synthesis, Characterization, and Reactivities of Manganese(V)-Oxo Porphyrin Complexes. J. Am. Chem. Soc. 2007, 129, 1268.

496. Gorelsky, S. I.; Xie, X.; Chen, Y.; Fee, J. A.; Solomon, E. I. The Two State Issue in the Mixed-

Valence Binuclear CuA Center in Cytochrome c Oxidase and N2O Reductase. J. Am. Chem. Soc. 2006 128, 16452.

497. Pau, M.Y. M.; Davis, M. I.; Orville, A. M.; Lipscomb, J.; Solomon, E. I. Spectroscopic and

Electronic Structure Study of the Enzyme-Substrate Complex of Intradiol Dioxygenases: Substrate Activation by a High Spin Ferric Non-Heme Iron Site. J. Am. Chem. Soc. 2007, 129, 1944.

498. Dey, A.; Jenney, F. E., Jr.; Adams, M. W. W.; Johnson, M. K.; Hedman, B.; Hodgson, K. O.;

Solomon, E. I. Sulfur K-edge X-ray Absorption Spectroscopy and Density Functional Theory Calculations on Superoxide Reductase: Role of the Axial Thiolate in Reactivity. J. Am. Chem. Soc. 2007, 129, 12418.

499. Quintanar, L.; Stoj, C.; Kosman D. J.; Solomon, E. I. Shall We Dance? How Multicopper

Oxidase Chooses its Electron Transfer Partner. Accounts of Chemical Research 2007, 40, 445.500. Ghiladi, R. A.; Chufan, E.; del Rio, D.; Solomon, E. I.; Krebs, C.; Huyhn, B. H.; Huang, H-w.;

Moënne-Locco, P.; Kanderli, S.; Honecker, M.; Zuberbhüler, A. D.; Marzilli, L.; Cotter, R. J.; Karlin, K. D. Further Insights into the Spectroscopic Properties, Electronic Structure and Kinetics of Formation of the Heme-Peroxo-Copper Complex [(F8TPP)FeIII–(O2

2-)-CuII(TMPA)]+. Inorg. Chem. 2007, 46, 3889.

501. Ghosh, S.; Goreslsky, S.; George, S. D.; Chan, J. M.; Cabrito, I.; Dooley, D. M.; Moura, J. J. G.;

Moura, I.; Solomon, E. I. Spectroscopic, Computational, and Kinetic Studies of the µ4-Sulfide-Bridged Tetranuclear CuZ Cluster in N2O Reductase: pH Effect on the Edge Ligand and Its Contribution to Reactivity. J. Am. Chem. Soc. 2007, 129, 3955.

502. Maiti, D.; Fry, H. C.; Woertink (Salas), J. S.; Vance, M. A.; Solomon, E. I.; Karlin, K. D. A 1:1

Copper-Dioxygen Adduct is an End-on Bound Superoxo Copper (II) Complex which Undergoes Oxygenation Reactions with Phenols. J. Am. Chem. Soc. 2007, 129, 264.

503. Maiti, D.; Woertink (Salas), J. S.; Vance, M. A.; Milligan, A. E.; Narducci Sarjeant, A. A.;

Solomon, E. I.; Karlin, K. D. Copper (I)/S8 Reversible Reaction Leading to an End- on Bound Dicopper (II) Disulfide Complex:Nucleophilic Reactivity and Analogies to Copper-Dioxygen Chemistry. J. Am. Chem. Soc. 2007, 129, 8882.

504. Neidig, M.L.; Wecksler, A. T.; Schenk, G.; Holman, T. R.; Solomon, E. I. Kinetic and

Spectroscopic Studies of N694C Lipoxygenase: A Probe of the Substrate Activation Mechanism of a Non-Heme Ferric Enzyme. J. Am. Chem. Soc. 2007, 129, 7531.

505. Stoj, C. S.; Augustine, A. J.; Solomon, E. I.; Kosman D. J. Structure-Function Analysis of the

Cuprous Oxidase Activity in Fet3p from Saccharomyces cerevisiae. J. Biol. Chem. 2007, 82, 7862.

506. DeGroot, F. M. F.; Hocking, R.; Piamonteze, C.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.

New Developments in Charge Transfer Multiplet Calculations: Projection Operations, Mixed-spin States, π-Bonding. Am. Inst. Phys. 13th Int XAFS Conf. Proceedings 2007, 882, 123.

507. Goreslsky, S.; Solomon, E. I. Extended Charge Decomposition Analysis and Its Application for

the Investigation of Electronic Relaxation. Theoretical Chemistry Accounts 2007, 119, 57.

508. Solomon, E. I.; Sarangi, R.; Woertink, J. S.; Augustine, A. J.; Yoon, J.; Ghosh, S. O2 and N2O

Activation by Binuclear, Trinuclear and Tetranuclear Cu Clusters in Biology. Accounts of Chemical Research 2007, 40, 581.

509. Tenderholt, A.L.; Szilagyi, R.; Holm, R.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. Sulfur K-

edge XAS of W(V)=O vs. Mo(V)=O Bis(dithiolene) Complexes: Contributions of Relativistic Effects to Electronic Structure and Reactivity of Tungsten Enzymes. J. Inorg. Biochem. (E.I. Stiefel Issue) 2007, 101, 1594.

510 Brown, C. D.; Neidig, M. L.; Neibergall, M. B.; Lipscomb, J. D.; Solomon, E. I. VTVH- MCD

and DFT Studies of Thiolate Binding to {FeNO}7/{FeO2}8 Complexes of Isopenicillin N synthase: Substrate Determination of Oxidase versus Oxygenase Activity in Non-Heme Fe Enzymes. J. Am. Chem. Soc. 2007, 129, 7427.

511. Lee, D-H ; Hatcher, L. Q.; Vance, M. A.; Sarangi, R.; Milligan, A. E.; Narducci Sarjeant, A.;

Incarvito, C. D.; Rheingold, A. L.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. Karlin, K. D. Copper(I) complex O2-reactivity with a N3S thioether ligand: A copper- dioxygen adduct including sulfur-ligation, ligand oygenation and comparisons with all nitrogen ligand analogues. Inorg. Chem. 2007, 46, 6056.

512. Mitic, N.; Clay, M. D.; Saleh, L.; Bollinger, J. M., Jr.; Solomon, E. I. Spectroscopic and Electronic

Structure Studies of Intermediate X in Ribonucleotide Reductase R2 and Two Variants: A Description of the FeIV-Oxo Bond in the FeIII-O-FeIV Dimer. J. Am. Chem. Soc. 2007, 129, 9049.

513. Collman, J. P.; Decreau, R. A.; Yan, Y.; Yoon, J.; Solomon, E. I. Intramolecular Single- Turnover

Reaction in a Cytochrome c Oxidase Model Bearing a Tyr244 Mimic. J. Am. Chem. Soc. 2007, 129, 5794.

514. Dey, A.; Green, K. N.; Jenkins, R. M.; Jeffrey, S. P.; Darensbourg, M. Y.; Hodgson, K. O.;

Hedman, B.; Solomon, E. I. S K-edge XAS and DFT calculations on square planar Ni(II)-thiolate complexes: Effects of Active and Passive H-bonding. Inorg. Chem. 2007, 46, 9655.

515. Dey, A.; Green, K. N.; Jenkins, R. M.; Jeffrey, S. P.; Darensbourg, M. Y.; Hodgson, K. O.;

Hedman, B.; Solomon, E. I. Sulfur K-edge XAS and DFT studies on Ni(II) complexes with oxidized thiolate ligands: Implications for the roles of oxidized thiolates in the active sites of Fe and Co Nitrile Hydratase. Inorg. Chem 2007, 46, 4989.

516. Wei, P.-P.; Solomon, E. I. Advanced spectroscopic studies of RNR in Molecular Anatomy and

Physiology of Proteins. In Ribonucleotide Reductase; Andersson, K. K., Ed.; Nova Science Publishers, Inc.: New York, 2008; pp

517. Yano, J.; Robblee, J.; Pushkar, Y.; Marcus, M. A.; Bendix, J.; Collins, T. J.; Solomon, E. I.

Yachandra, V.; D-B. George, S. Polarized X-ray Absorption Spectroscopy of Single- crystal Mn(V) Complexes Relevant to the Oxygen Evolving Complex of Photosystem II. J. Am. Chem. Soc. 2007, 129, 12989.

518. Yoon, J.; Liboiron, B. D.; Sarangi, R.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. The Two

Oxidized Forms of the Trinuclear Cu Cluster in the Multicopper Oxidases and Mechanism for

the Decay of the Native Intermediate. Proc. Natl. Acad. Sci. U.S.A. 2007, 104 13609.

519. Ghosh, S.; Dey, A.; Usov, O. M.; Sun, Y.; Grigoryants, V. M.; Scholes, C. P.; Solomon,E. I.

Resolution of the Spectroscopy versus Crystallography Issue for NO Intermediates of Nitrite Reductase from Rhodobacter sphaeroides. J. Am. Chem. Soc. 2007, 129, 10310.

520. Pau, M.Y. M.; Lipscomb, J.; Solomon, E. I. Substrate Activation for O2 Reactions by Oxidized

Metal Centers in Biology. PNAS (Invited Perspective) 2007, 104, 18355.521. Op’t Holt, B.T.; Dustman, J.; Solomon, E. I. Structure/Function relationships in binuclear

copper(II) dioxygen binding proteins. ChemTracts: Inorganic Chemistry 2006, 19, 435.522. Decker, A.; Rohde, J-U; Klinker, E. J.; Wong, S. D.; Que, L. Jr.; Solomon, E. I. Spectroscopic

and Quantum Chemical Studies on Low-Spin Fe(IV)=O Complexes: Fe-O bonding and Its Contributions to Reactivity. J. Am. Chem. Soc. 2007, 129, 15983.

523. Ohta, T.; Chakrabarty, S.; Lipscomb, J.; Solomon, E. I. Near-IR MCD of the Non-Heme Ferrous

Active Site in Naphthalene 1,2-Dioxygenase: Correlation to Crystallography and Structural Insight into the Mechanism of Rieske Dioxygenases. J. Am. Chem. Soc. 2008, 130, 1601.

524. Neidig, M. L.; Brown, C. D.; Light, K. M.; Fujimori, D. G.; Nolan, E. M.; Price, J. C.; Barr, E.

W.; Bollinger, J. M.; Krebs, C.; Walsh, C. T.; Solomon, E. I. CD and MCD of CytC3 and Taurine Dioxygenase: Role of the Facial Triad in alpha-KG-Dependent Oxygenases. J. Am. Chem. Soc. 2007, 129, 14224.

525. Yoon, J.; Solomon, E. I. Electronic Structure of the Peroxy Intermediate and Its Correlation to

the Native Intermediate in the Multicopper Oxidases: Insights into the Reductive Cleavage of the O-O Bond. J. Am. Chem. Soc. 2007, 129, 13127.

526. Sarangi, R.; Gorelsky, S.; Basumallick, L.; Hwang, H. J.; Pratt, R.; Stack, D.; Lu, Y.; Hodgson,

K. O.; Hedman, B.; Solomon, E. I.Spectroscopic and Density Functional Theory studies of the Blue Copper Site in M121SeM and C112SeC Azurin: Cu-Se vs Cu- S Bonding. J. Am. Chem. Soc. 2008, 130, 3866.

527. Sarangi, R.; York, J. T.; Helton, M. E.; Fujisawa, K.; Karlin, K. D.; Tolman, W. B.; Hodgson, K.

O.; Hedman, B.; Solomon, E. I. X-ray Absorption Spectroscopic and Theoretical Studies on (L)2[Cu2Sn]2+ Complexes: Disulfide Versus Disulfide(.1-) Bonding. J. Am. Chem. Soc. 130, 2008, 676.

528. Augustine, A. J.; Quintanar, L.; Stoj, C. S.; Kosman, D. J.; Solomon, E. I. Spectroscopic and

Kinetic Studies of Perturbed Trinuclear Copper Clusters: The Role of Protons in Reductive Cleavage of the O-O Bond in the Multicopper Oxidase Fet3p. J. Am. Chem. Soc. 2007, 129, 13118.

529. Dey, A.; Jenney, F. E., Jr.; Adams, M. W. W.; Babini, E.; Takahashi, Y.; Fukuyama, K.; Hodgson,

K. O.; Hedman, B.; Solomon, E. I. Solvent Tuning of Electrochemical Potentials in the Active Sites of HiPIP vs Ferredoxin. Science 2007, 318, 1464.

530. Xie, X.; Gorelsky, S. I.; Sarangi, R.; Garner, D. K.; Hwang, H. J.; Hodgson, K. O.; Hedman, B.;

Lu, Y.; Solomon, E. I. Perturbations to the Geometric and Electronic Structure of the CuA Site:

Factors that Influence Delocalization and their Contributions to Electron Transfer. J. Am. Chem. Soc. 2008, 130, 5194.

531. Solomon, E. I; Xie, X.; Dey, A. Mixed Valent Sites in Biological Electron Transfer. Chemical

Society Reviews 2008, 37, 623.532. Augustine, A. J.; Kragh, M. E.; Sarangi, R.; Fujii, S.; Liboiron, B. D.; Stoj, C. S.; Kosman, D. J.;

Hodgson, K. O.; Hedman, B.; Solomon, E. I. Spectroscopic Studies of Perturbed T1 Cu Sites in the Multicopper Oxidases Saccharomyces cerevisiae Fet3p and Rhus vernicifera Laccase: Allosteric Coupling between the T1 and Trinuclear Cu Sites. Biochemistry 2008, 47, 2036.

533. Maiti, D.; Woertink, J. S.; Narducci Sarjeant, A. A.; Solomon, E. I.; Karlin, K. D. Copper

Dioxygen Adducts: Formation of bis(µ-oxo)dicopper(III) versus (µ- 1,2)peroxodicopper(II) Complexes with Small Changes in One Pyridyl-Ligand Substituent. Inorg. Chem. 2008, 47, 3787.

534. Tenderholt, A.; Szilagyi, R.; Holm, R.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. Electronic Control of the Bailar Twist in Formally d0-d2 Molybdenum tris(dithiolene) Complexes: A Sulfur K- edge X-ray Absorption Spectroscopy and Density Functional Theory Study. Inorg. Chem. 2008, 47, 6382.

535. Solomon, E. I.; Augustine, A. J.; Yoon, J. Reduction of O2 to H2O by the Multicopper Oxidases.

Dalt. Trans. 2008, 30, 3921.536. Maiti, D.; Lee, D.; Narducci Sarjeant, A. A.; Pau M. Y.; Solomon, E. I.; Gaoutchenova, K ;

Sundermeyer J.; Karlin, K. D. Reaction of a Copper-Dioxygen Complex with Nitrogen Monoxide (•NO) Leads to a Copper(II)-Peroxynitrite Species. J. Am. Chem. Soc. 2008, 130, 6700.

537. Schwartz, J. K.; Wei, P-P.; Mitchell, K. H.; Fox. B. G.; Solomon, E. I. Geometric and Electronic

Studies of Toluene-4-monooxygenase and Component D Effector Protein: Elucidation of the Effector Interaction and Parallels with Methane Monooxygenase in O2 Activation. J. Am. Chem. Soc. 2008, 130, 7098.

538. Schwartz, J. K.; Liu.; Tosha, T.; Theil, E. C.; Solomon, E. I. Spectroscopic Definition of the

Ferroxidase Site in M Ferritin: Comparison of Binuclear Substrate vs. Cofactor Active Sites. J. Am. Chem. Soc. 2008, 130, 9441.

539. Calhoun, J. R.; Bell, C. B., III; Smith, T. J.; Thamann, T. J.; DeGrado, W. F.; Solomon,E. I.

Oxygen Reactivity of the Biferrous Site in the de novo Designed Four Helix Bundle Peptide DFsc: Nature of the “Intermediate” and Reaction Mechanism. J. Am. Chem. Soc. 2008, 130, 9188.

540. Mitic, N.; Schwartz, J. K.; Brazeau, B.; Lipscomb, J.; Solomon, E. I. CD and MCD Studies of the

Effects of Component B Variant Binding on the Biferrous Active Site of Methane Monooxygenase. Biochemistry 2008, 47, 8386.

541. Ghosh, S.; Cirera, J.; Vance, M. A; Ono, T.; Fujisawa, K.; Solomon, E. I. Spectroscopic and

Electronic Structure Studies of Phenolate Cu(II) Complexes: Phenolate ring Orientation and Activation related to Cofactor Biogenesis. J. Am. Chem. Soc. 2008, 130, 16262.

542. Collman, J. P.; Dey, A.; Decreau, R. A.; Yang, Y.; Hosseini, A.; Solomon, E.I.; Eberspacher, T.

A. Interaction of nitric oxide with a functional model of cytochrome c oxidase. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 9892.

543. Sarangi, R.; Hocking, R. K.; Neidig, M.L.; Benfatto, M.; Holman, T.R.; Solomon, E. I.; Hodgson,

K. O.; Hedman, B. Geometric Structure Determination of N694C Lipoxygenase: A Comparative Near-Edge X-Ray Absorption Spectroscopy and Extended X-Ray Absorption Fine Structure Study. Inorg. Chem. 2008, 47, 11543.

544. Bell, C. B., III; Wong, S. D.; Xiao, Y.; Klinker, E.; Tenderholt, A. L.; Smith, M.; Rohde, J.; Que,

L., Jr.; Cramer, S.; Solomon, E. I. A Combined NRVS and DFT Study of Fe(IV)=O Model Complexes: a Diagnostic Method for the Elucidation of non-Heme Iron Enzyme Intermediates. Angew. Chem., Int. Ed. 2008, 47, 9071.

545. Tomter, A.B.; Bell, C. B., III; Røehr, Å. K.; Andersson, K. K.; Solomon, E. I. Circular dichroism

and magnetic circular dichroism studies of the biferrous site of the class Ib ribonucleotide reductase from Bacillus cereus: Comparison to the class 1a enzymes. Biochemistry 2008, 47, 11300.

546. Collman, J. P.; Yang, Y.; Dey, A.; Decreau, R. A.; Ghosh, S.; Ohta, T.; Solomon, E.I. A

Functional Nitric Oxide Reductase Model. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 15660.547. Chow, M. S.; Liu, L. V.; Solomon, E. I. New Insights into the Mechanism of the Reaction of

Activated Bleomycin with DNA. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 13241.548. Collman, J. P.; Dey, A.; Yang, Y.; Decreau, R. A.; Ohta, T.; Solomon, E. I. Intermediates

Involved in the Two Electron Reduction of NO to N2O by a Functional Synthetic Model of Heme Containing Bacterial NO Reductase. J. Am. Chem. Soc. 2008, 130, 16498.

549. Hocking, R. K.; DeBeer George, S.; Gross, Z.; Walker, F. A.; Hodgson, K. O.; Hedman, B.;

Solomon, E. I. Fe L- and K-edge XAS of Low-Spin Ferric Corrole: Bonding and Reactivity Relative to Low-Spin Ferric Porphyrin. Inorg. Chem. 2009, 48, 1678.

550. Yoon, J.; Wilson, S. A.; Jang, Y. K.; Seo, M. S.; Nehru, K.; Hedman, B.; Hodgson, K.O.; Bill,

E.; Solomon, E.I; Nam, W. Reactive Intermediates in Oxygenation Reactions with Mononuclear Non-Heme Iron Catalysts. Angew. Chem., Int. Ed. 2009, 48, 1257.

551. Ghosh, S.; Dey, A.; Sun, Y; Scholes, C. P.; Solomon, E.I. Spectroscopic and Computational

Studies of Nitrite Reductase: Proton Induced Electron Transfer and Backbonding Contributions to Reactivity. J. Am. Chem. Soc. 2009, 131, 277.

552. Solomon, E.I.; Hocking R.K.; Pau, M.Y. M. Nature of the Catecholate-Fe(III) bond: High affinity

binding and substrate activation in bioinorganic chemistry. Computational Inorganic and Bioinorganic Chemistry, Encyclopedia Inorganic Chemistry Monograph, John Wiley & Sons, Inc.: New York, 2009.

553. Solomon, E. I.; Bell, C. B., III. Chapter 1: Bioinorganic and Inorganic Spectroscopy. In Physical

Inorganic Chemistry; Bakac, A., Ed.; John Wiley & Sons, Inc.: New York, 2010; pp 1-37.554. Bell, C. B., III.; Calhoun, J. R.; Bobyr, E.; Wei, P-P.; Hedman, B.; Hodgson, K. O.; DeGrado, W.

F.; Solomon, E. I. Spectroscopic definition of the biferrous and biferric sites of de novo designed

4-helix bundle DFsc peptides: Implications for O2 reactivity of binuclear non-heme iron enzymes. Biochemistry 2009, 48, 59.

555. Ghosh, S.; Xie, X.; Dey, A.; Sun, Y.; Scholes, C. P.; Solomon, E. I. Thermodynamic equilibrium

between blue and green copper sites and the role of the protein in controlling function. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 4969.

556. Solomon, E.I.; Wong, S.D.; Liu, L.V.; Decker, A.; Chow, M.S. Peroxo and Oxo Intermediates in

Mononuclear Non-heme Iron Enzymes and Related Active Sites. Curr. Opin. Chem. Biol. 2009, 13, 99.

557. Op’t Holt, B.T.; Vance, M.A.; Mirica, L M.; Heppner, D.; Stack, T.D.P.; Solomon E.I. Reaction

Coordinate of a Functional Model of Tyrosinase: Spectroscopic and Computational Characterization. J. Am. Chem. Soc. 2009, 131, 6421.

558. Xie, X.; Hadt, R.G.; Pauleta, S.R.; González, P.J.; Sun, U.; Moura, I.; Solomon, E. I. A variable

temperature spectroscopic study on p. pantotrophus pseudoazurin: protein constraints on the blue Cu site. J. Inorg. Biochem. (Invited Latin American Issue) 2009, 103, 1307.

559. Chow, M. S.; Eser, B. E.; Wilson, S. A.; Hedman, B.; Hodgson, K. O.; Fitzpatrick, P. F.; Solomon,

E. I. Spectroscopy and Kinetics of Wild-Type and Mutant Tyrosine Hydroxylase: Mechanistic Insight into O2 Activation. J. Am. Chem. Soc. 2009, 131, 7685.

560. Yoon, J.; Fujii, S.; Solomon, E. I. Geometric and Electronic Structure Differences Between the

Type 3 Copper Sites of the Multicopper Oxidases and Hemocyanin/Tyrosinase. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 6585.

561. Jensen, K.; Clay, M.; Bell, C. B., III; Solomon, E. I. Peroxo-Type Intermediates in Class I

Ribonucleotide Reductase and Related Binuclear non-Heme Iron Enzymes. J. Am. Chem. Soc. 2009, 131, 12155.

562. Lucas, H. R.; Li, L.; Narducci Sarjeant, A. A.; Vance, M. A.; Solomon, E. I.; Karlin, K.D. Toluene and Ethylbenzene Aliphatic C-H Bond Oxidations Initiated by a Dicopper(II)-µ-1,2-Peroxo Complex. J. Am. Chem. Soc. 2009, 131, 3230.

563. Dey, A.; Jiang, Y.; Ortiz de Montellano, P.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. S K-

edge XAS and DFT Calculations on Cytochrome P450: Covalent and Ionic Contributions to the Cysteine-Fe Bond and Their Contribution to Reactivity. J. Am. Chem. Soc. 2009, 131, 7869.

564. Maiti, D.; Woertink, J. S.; Ghiladi, R. A.; Solomon, E. I.; Karlin, K. D. Molecular oxygen and

sulfur reactivity of a cyclotriveratrylene derived trinuclear copper(I) complex. Inorg. Chem. 2009, 48, 8342.

565. Straganz, G. D.; Diebold, A. R.; Egger, S.; Nidetzky, B.; Solomon, E. I. Kinetic and CD/MCD

Spectroscopic Studies of the Atypical, 3-His Ligated, Non-heme Fe2+ Center in Diketone Dioxygenase: The Role of Hydrophilic Outer Shell Residues in Catalysis. Biochemistry 2010, 49, 996.

566. Cho, J.; Annaraj, J.; Kim, S. Y.; Ogura, T.; Solomon, E. I.; Nam, W. Geometric and Electronic

Structure and Reactivity of a Mononuclear “Side-On” Nickel(III)-Peroxo Complex. Nature

Chemistry 2009, 1, 568.

567. Woertink, J.S.; Smeets, P.J.; Groothaert, M.H.; Vance, M.A.; Sels, B.F.; Schoonheydt, R.A.;

Solomon, E. I. A [Cu2O]2+ core in Cu-ZSM-5, the active site in the oxidation of methane to methanol. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 18908.

568. Park, G-Y.; Deepalatha, S.; Puiu, S. C.; Lee, D.H.; Mondal, B.; Narducci Sarjeant, A.A.; del Rio,

D.; Pau, M.Y.M.; Solomon, E. I.; Karlin, K. D. A peroxynitrite complex of copper; formation from a copper-nitrosyl complex, transformation to nitrite and exogeneous phenol oxidative coupling or nitration. J. Biol. Inorg. Chem. 2009, 14, 1301.

569. Ribeiro, S.J.L.; Ferreira, M.d.C.; Solomon, E.I.; Farrell, N.P. Preface for Latin American

Bioinorganic Chemistry 2008 Special issue. J. Inorg. Biochem. 2009, 103, 125.570. Brown-Marshall, C.D.; Diebold, A.R.; Solomon, E.I.; Reaction Coordinate of Isopenicillin N

synthase: Oxidase versus Oxygenase Activity. Biochemistry 2010, 49, 1176.571. Lee, Y.; Park, G-Y.; Lucas, H.R.; Vajda, P.; Kamaraj, K .; Vance, M.; Milligan, A.; Woertink,

J.S.; Siegler, M ; Sarjeant, A.; Zakharov, L.; Rheingold, A.; Solomon, E.I.; Karlin, K. Copper(I)/O2 Chemistry with Imidazole Containing Tripodal Tetradentate Ligands Leading to mu-1,2-Peroxo-Dicopper(II) Species. Inorg. Chem. 2009, 48, 11297.

572. Park, G-Y.; Lee, Y.; Lee, D-H.; Woertink, J.S.; Narducci Sarjeant, A.A.; Solomon, E.I.; Karlin,

K.D. Thioether S-ligation in a side-on µ-η2: η2-peroxo dicopper(II) complex. Chem. Comm. 2010, 46, 91.

573. Hocking, R.; Debeer George, S.; Raymond, K.; Hodgson, K.; Hedman, B.; Solomon, E.I. Fe L-

edge X-ray Absorption Spectroscopy Determination of Differential Orbital Covalency of Siderophore Model Compounds: Electronic Structure Contributions to High Stability Constants. J. Am. Chem. Soc., 2010, 132, 4006.

574. Augustine, A. J.; Kjaergaard, C.; Qayyum, M.; Ziegler, L.; Kosman, D.; Hodgson, K.O.; Hedman,

B.; Solomon, E.I. Systematic Perturbation of the Trinuclear Copper Cluster in the Multicopper Oxidases: The Role of Active Site Asymmetry in its Reduction of O2 to H2O. J. Am. Chem. Soc. 2010, 132, 6057.

575. Halime, Z.; Kieber-Emmons, M.T.; Qayyum, M.F.; Mondal, B.; Gandhi, T.; Puiu, S.C.; Chufán, E. E.; Sarjeant, A.A.N.; Hodgson, K. O.; Hedman, B.; Solomon, E.I.; Karlin,K.D. Heme-Copper-Dioxygen Complexes: Towards Understanding Ligand- Environmental Effects on the Coordination Geometry, Electronic Structure and Reactivity. Inorg. Chem. 2010, 49, 3629.

576. Smeets, P. J.; Woertink, J.S.; Sels, B.F.; Solomon, E.I.; Schoonheydt, R.A. Transition- Metal Ions

in Zeolites: Coordination and Activation of Oxygen. Inorg. Chem.20 2010, 49, 3573.577. Woertink, J.S.; Tian, L.; Maiti, D.; Lucas, H.R.; Himes, R.A; Karlin, K.D.; Neese, F.; Würtele,

C.; Holthausen, M.; Bill, E.; Sundermeyer, J.; Schindler, S.; Solomon, E.I. Spectroscopic and Computational Studies of an End-on Bound Superoxo-Cu(II) Complex: Geometric and Electronic Factors that Determine the Ground State. Inorg. Chem. 2010, 49, 9450.

578. Vancoillie, S.; Chalupsky, J.; Ryde, U.; Solomon, E.I.; Pierloot, K.; Neese, F.; Rulisek, L.

Multireference An Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases. J. Phys. Chem. B 2010, 114, 7692.

579. Dey, A.; Solomon, E.I. Density Functional Theory Calculations on Fe-O and O-O Cleavage of

Ferric Hydroperoxide Species: Role of axial ligand and spin state. Inorg. Chim. Acta. Chakravorty Issue 2010, 363, 2762.

580. Sun, N.; Liu, L. V.; Dey, A.; Villar-Acevedo, G.; Kovacs, J.; Darensbourg, M. Y.; Hodgson, K.;

Hedman, B.; Solomon, E.I. S K-Edge X-ray Absorption Spectroscopy and Density Functional Theory Studies of High and Low Spin {FeNO}7 Thiolate Complexes: Exchange Stabilization of Electron Delocalization in {FeNO}7 and {FeO2}8. Inorg. Chem. 2011, 50, 427.

581. Sun, N.; Dey, A.; Xiao, Z.; Wedd, A.; Hodgson, K.O.; Hedman, B.; Solomon, E.I. Solvation

effects on S K-edge XAS spectra of Fe-S proteins: normal and inverse effects on WT and mutant Rubredoxin. J. Amer. Chem. Soc. 2010, 132, 12639.

582. Tenderholt, A. L.; Wang, J-J.; Szilagyi, R. K.; Holm, R. H.; Hodgson, K. O.; Hedman, B.; and

Solomon, E. I. Sulfur K-edge X-ray Absorption Spectroscopy and Density Functional Calculations on Mo(IV) and Mo(VI)=O Bis-dithiolenes: Insights into the Mechanism of Oxo Transfer in DMSO Reductase and Related Functional Analogues. J. Amer. Chem. Soc. 2010, 132, 8359.

583. Diebold, A. R.; Neidig, M. L.; Moran, G. R.; Straganz, G. D.; Solomon, E. I. The 3His Triad in

Dke1: Comparisons to the Facial Triad. Biochemistry 2010, 49, 6945.584. Tolman, W. B.; Solomon, E. I. Preface: Forum on Dioxygen Activation and Reduction.Inorg.

Chem. 2010, 49, 3555.585. Liu, L. V.; Bell, C. B., III; Wong, S.D.; Wilson, S.A.; Kwak, Y.; Chow, M.S.; Zhao, J.; Hodgson,

K.O.; Hedman, B.; Solomon, E. I. Defining the intermediates and mechanism of the anti-cancer drug bleomycin using nuclear resonance vibrational spectroscopy and related methods. Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 22419.

586. Cho, J.; Sarangi, R.; Kang, H. Y.; Lee, J. Y.; Kubo, M.; Ogura, T.; Solomon, E.I.; Nam,W.

Synthesis, Structural and Spectroscopic Characterization, and Reactivities of Mononuclear Cobalt(III)-Peroxo Complexes. J. Amer. Chem. Soc 2010, 132, 16977.

587. Sarangi, R.; Cho, J.; Nam, W.; Solomon, E. I. XAS and DFT Investigation of Mononuclear

Cobalt(III)-Peroxo Complexes: Electronic Control of Geometric Structure in CoO2 versus NiO2

Systems. Inorg. Chem. 2011, 50, 614.588. Smeets, P.J.; Hadt, R.G.; Woertink, J.S.; Vanelderen, P.; Shoonheydt, R.A.; Sels, B.F.; Solomon,

E.I. Oxygen precursor to the active intermediate in methanol synthesis by Cu- ZSM-5. J. Amer. Chem. Soc. 2010, 132, 14736.

589. Kang, P.; Bobyr, E.; Dustman, J.; Hodgson, K.O.; Hedman, B.; Solomon, E.I.; Stack, T. The

Bis(µ-oxo) Dicopper(III) Species of the Simplest Peralkylated Diamine: Enhanced Reactivity towards Exogeneous Substrates. Inorg. Chem. 2010, 49, 11030.

590. Holm, R. H.; Solomon, E. I.; Majumdar, A.; and Tenderholt, A. L. Comparative Molecular

Chemistry of Molybdenum and Tungsten and Its Relation to Hydroxylase and Oxotransferase Enzymes. Coord. Chem. Rev. 2011, 255, 993.

591. Lee,Y.; Lee, D.-H.; Park, G. Y.; Lucas, H. R.; Narducci Sarjeant, A. A.; Kieber-Emmons,M. T.;

Vance, M. A.; Milligan, A. E.; Solomon, E. I.; Karlin, K. D. Sulfur Donor Atom Effects on Copper(I)/O2 Chemistry with Thioanisole Containing Tetradentate N3S Ligand Leading to µ - 1,2-Peroxo-Dicopper(II) Species. Inorg. Chem. 2010, 49, 8873.

592. Schwartz, J. K.; Liu, X. S.; Tosha, T.; Diebold, A.; Theil, E. C.; Solomon, E. I. CD and MCD

Spectroscopic Studies of the Two DPS Mini-Ferritin Proteins From B. Anthracis: Role of O2 and H2O2 Substrates in Reactivity of the Di-Iron Catalytic Centers. Biochemistry 2010, 49, 10516.

593. Solomon, E. I.; Ginsbach, J.W.; Heppner, D.E.; Kieber-Emmons, M. T.; Kjaergaard, C.H.;

Smeets, P.J.; Tian, L.; Woertink, J.S. Copper Dioxygen (Bio)Inorganic Chemistry. Faraday Disc., 2011, 148, 11.

594. Solomon, E.I; Hadt, R.G. Recent Advances in Understanding Blue Copper Proteins.Coord.

Chem. Rev. 2011, 255, 774.595. Petersen, R.L.; Himes, R.A.; Kotani, H.; Suenobu, T; Tian, L.; Siegler, M.A. Solomon, E. I.;

Fukuzumi, S.; Karlin, K.D. Cupric Superoxo-Mediated Intermolecular C-H Activation Chemistry. J. Amer. Chem. Soc. 2011, 133, 1702.

596. Liu, Z.; Qayyum, M. F.; Wu, C.; Whited, M. T.; Djurovich, P. I.; Hodgson, K. O.; Hedman, B.; Solomon, E. I.; Thompson, M. E. A Codeposition Route to CuI-Pyridine Coordination Complexes for Organic Light-Emitting Diodes J. Amer. Chem. Soc. 2011, 133, 3700.

597. Diebold, A. R.; Straganz, G. D.; Solomon, E. I. Spectroscopic and Computational Studies of α-

keto Acid Binding to Dke1: Understanding the role of the facial triad and the reactivity of ß-diketones J. Amer. Chem. Soc. 2011, 133, 15979.

598. Diebold, A. R.; Brown-Marshall, C. D.; Neidig, M. L.; Brownlee, J. M.; Moran, G.R.; Solomon,

E. I. Activation of α-keto Acid Dependent Dioxygenases: Application of an {FeNO}7/{FeO2}8

Methodology for Characterizing the Initial Steps of O2 Activation. J. Am. Chem. Soc., 2011, 133, 18148.

599. Beaser, E.; Schwartz, J. K.; Bell, C. B., III; Solomon, E. I. Hybrid Genetic Algorithm with an

Adaptive Penalty Function for Fitting Multi-Modal Experimental Data: Application to Exchange-Coupled non-Kramers Binuclear Iron Active Sites. Journal of Chemical Information and Modeling 2011, 51, 2164.

600. Wong, S. D.; Bell, C. B., III; Liu, L. V.; Kwak, Y.; England, J.; Alp, E.; Zhao, J.; Que, L., Jr.;

Solomon, E. I. Nuclear Resonance Vibrational Spectroscopy on the FeIV=O S = 2 Non-Heme Site in TMG3tren: Experimentally Calibrated Insights into Reactivity. Angew. Chem. Int. Ed. 2011, 50, 3215.

601. Sarangi, R.; Yang, L.; Winikoff, S. G.; Gagliardi, L.; Cramer, C. J.; Tolman W. B.; Solomon, E.

I. X-ray Absorption Spectroscopic and Computational Investigation of a Possible S…S Interaction in the [Cu3S2]3+ Core. J. Amer. Chem. Soc. 2011, 133, 17180.

602. Cho, J.; Jeon, S.; Wilson, S.A.; Liu, L.V.; Kang, E.A.; Braymer, J.J.; Lim, M.H.; Hedman, B.;

Hodgson, K.O.; Valentine, J.S.; Solomon, E.I.; Nam, W. Structure, interconversion, and reactivity of active oxygen ligands bound to nonheme iron. Nature 2011, 478, 502.

603. Donoghue, P.J.; Tehranchi, J.; Cramer, C. J.; Sarangi, R.; Solomon, E. I.; Tolman, W. B. Rapid

C-H Bond Activation by a Monocopper(III)- Hydroxide Complex. J. Amer. Chem. Soc. 2011, 133, 17602.

604. Kieber-Emmons, M.; Li, Y.; Halime, Z.; Karlin, K.; Solomon, E. I. Electronic Structure of a Low-

spin Heme/Cu Peroxide Complex: Spin-State and Spin-Topology. Contributions to Reactivity. Inorg. Chem. 2011, 50, 11777.

605. Dey, A.; Peng, Y.; Broderick, W.E.; Hedman, B.; Hodgson, K. O.; Broderick, J. B.; Solomon, E.

I. S K-edge XAS and DFT Calculations on SAM Dependent Pyruvate-Lyase Activating Enzyme: Nature of Interaction between the Fe4S4 Cluster and SAM and it Role in Reactivity. J. Amer. Chem. Soc. 2011, 133, 8656.

606. Park, G. Y.; Qayyum, M. F.; Woertink, J.; Hodgson, K. O.; Hedman, B.; Narducci Sarjeant, A.

A.; Solomon, E. I.; Karlin, K. D. Geometric and Electronic Structure of [{Cu(MeAN)}2(µ-η2:η2(O22-))]2+ with an Unusually Long O-O Bond: O-O Bond Weakening vs Activation for Reductive Cleavage. J. Amer. Chem. Soc. 2012, 134, 8513.

607. Srnec, M.; Rokob, T. A.; Schwartz, J. K.; Kwak, Y.; Rulíšek, L.; Solomon, E. I. Structural and

Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus Communis Soluble Δ9

Desaturase. Inorg. Chem. 2012, 51, 2806.608. Hocking, R. K.; Solomon, E. I. Ligand Field and Molecular Orbital Theories of Transition Metal

X- ray Absorption Edge Transitions. Structure and Bonding (Ballhausen issue). Springer-Verlag, Berlin, Germany 2012, 155.

609. Kieber-Emmons, M. T.; Qayyum, M. F.; Li, Y.; Halime, Z.; Hodgson, K. O.; Hedman, B.; Karlin,

K. D.; Solomon, E. I. Spectroscopic Elucidation of a New Structure Type in Heme/Cu Dioxygen Chemistry: Implications for O—O Bond Rupture in Cytochrome c Oxidase. Angew. Chem. Int. Ed. 2012, 51, 168.

610. Tenderholt, A. L.; Hodgson, K. O.; Hedman, B.; Holm, R. H.; Solomon, E. I. Substrate Control

of Barrier Heights for Oxo Transfer to Mo and W Bis-dithiolene Sites. Inorg. Chem. 2012, 51, 3436.

611. Vanelderen, P.; Hadt, R. G.; Smeets, P. J.; Solomon, E.I.; Schoonheydt, R. A.; Sels, B.F. Cu-

ZSM-5: A biomimetic inorganic model for methane oxidation. Journal of Catalysis 2011, 284, 157.

612. Tomter, A. B.; Zoppellaro, G.; Bell, C.B., III.; Barra, A. L.; Andersen, N. H.; Solomon, E. I.;

Andersson, K. K. Spectroscopic Studies of the Iron- and Manganese Reconstituted Tyrosyl Radical in Bacillus Cereus Ribonucleotide Reductase R2 Protein. PLoS ONE 2012, 7, 33436.

613. Durand, F.; Gounel, S.; Kjaergaard, C. H.; Solomon, E. I.; Mano, N. Bilirubin Oxidase from

Magnaporthe oryzae: An attractive new enzyme for biotechnological applications. Applied Microbiology and Biotechnology 2012, 96, 1489.

614. Durand, F.; Kjaergaard, C. H.; Suraniti, E.; Gounel, S.; Hadt, R. G.; Solomon, E. I. ; Mano, N.

Bilirubin Oxidase from Bacillus pumilus: A promising enzyme for the elaboration of efficient cathodes in Biofuel cells. Biosensor and Bioelectronics 2012, 35, 140.

615. Solomon, E. I.; Kjaergaard, C. H.; Heppner, D. E. Molecular Properties and Reaction Mechanism

of Multicopper Oxidases Related to their Use in Biofuel Cells. In Electrochemical Processes in Biological Systems; Gorton L., Lewenstam, A., Wieckowski, A., Eds.; John Wiley and Sons: Hoboken, NJ, 2015; pp. 169-212.

616. Kjaergaard, C. H.; Durand, F.; Tasca, F.; Qayyum, M. F.; Kaufmann, B.; Gounel, S.; Suraniti, E.; Hodgson, K. O.; Hedman, B.; Mano, N. Solomon, E. I. Spectroscopic and Crystallographic Characterization of ‘Alternative Resting’ and ‘Resting Oxidized’ Enzyme Forms of Bilirubin Oxidase: Implications for Activity and Electrochemical Behavior of Multicopper Oxidases J. Amer. Chem. Soc. 2012, 134, 5548.

617. Solomon, E. I.; Ginsbach, J. W.; Kroll, T.; Liu, L. V.; Pierce, E. M.; Qayyum, M. F. Spectroscopic

Methods for Understanding Metals in Proteins. In Comprehensive Inorganic Chemistry II, Vol 3; Pecoraro, V.; Hambley, T.W.; Reedijk, J. Eds. Elsevier: Amsterdam, 2013, 595.

618. Ginsbach, J. W.; Kieber-Emmons, M. T.; Nomoto, R.; Noguchi, A.; Ohnishi, Y.; Solomon, E. I.

Structure/function correlations among coupled binuclear copper proteins through spectroscopic and reactivity studies of NspF Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 10793.

619. Wilson, S. A.; Chen, J.; Hong, S.; Lee, Y.-M.; Clemancey, M.; Garcia-Serres, R.;Nomura, T.;

Ogura, T.; Latour, J.-M.; Hedman, B.; Hodgson, K. O.; Nam, W.; Solomon, E. I. FeIV=O(TBC)(CH3CN)]2+: Comparative Reactivity of Iron(IV)-Oxo Species with Constrained Equatorial Cyclam Ligation from J. Amer. Chem. Soc 2012, 134, 1179.

620. Tomter, A. B.; Zoppellaro, G.; Andersen, N. H.; Hersleth, H.-P.; Hammerstad, M.; Roehr, A. K.;

Sandvik, G. K.; Strand, K. R.; Nilsson, G. E.; Bell, C. B.; Barra, A.-L.; Blasco, E.; Le Pape, L.; Solomon, E. I.; Andersson, K. K. Ribonucleotide reductase class I with different radical generating clusters. Coord. Chem. Rev. 2013, 257, 3.

621. Hadt, R. G.; Xie, X.; Pauleta, S. R; Moura, I.; Solomon, E. I. Analysis of resonance Raman data

on the blue copper site in pseudoazurin: Excited state π and σ charge transfer distortions and their relation to ground state reorganization energy. J. Inorg. Biochem. 2012, 115, 155.

622. Hadt, R.; Sun, N.; Marshall, N.; Hodgson, K.; Hedman, B.; Lu, Y.; Solomon, E. I. Spectroscopic

and DFT Studies of Second Sphere Variants of the Type 1 Copper Site in Azurin: Covalent and Non-Local Electrostatic Contributions to Reduction Potentials. J. Amer. Chem. Soc. 2012, 134, 16701.

623. Srnec, M.; Wong, S.D.; England, J.; Que, L., Jr.; Solomon, E. I. π-Frontier molecular orbitals in

S = 2 ferryl species and elucidation of their contributions to reactivity. Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 14326.

624. Reig, A. J.; Pires, M. M.; Snyder, R.; Wu, Y.; Jo, H.; Kulp, D. W.; Butch, S.E.; Calhoun, J.R.;

Szyperski, T.G.; Solomon, E.I.; & DeGrado, W.F. Alteration of the oxygen-dependent reactivity

of de novo Due Ferri proteins. Nature Chemistry 2012, 4, 900.

625. Park, K.; Tsugawa, T.; Furutachi, H.; Kwak, Y.; Liu, L.V.; Wong, S. D.; Yoda, Y.; Kobayashi,

Y.; Saito, M.; Kurokuzu, M.; Seto, M.; Suzuki, M.; Solomon, E. I. NRVS and DFT study of Peroxo-bridged Biferric Complexes: Structural Insight into Peroxy Intermediates of Binuclear Non-heme Iron Enzymes. Angew. Chem. Int. Ed., 2013, 125, 1332.

626. Wilson, S. A.; Kroll, T.; Decreau, R. A.; Hocking, R. K.; Lundberg, M.; Hedman, B.; Hodgson,

K. O.; Solomon, E. I. Iron L-Edge X-ray Absorption Spectroscopy of Oxy- Picket Fence Porphyrin: Experimental Insight into Fe-O2 Bonding. J. Amer. Chem. Soc. 2013, 135, 1124.

627. Cho, J.; Kang, H. Y.; Liu, L.V.; Sarangi, R.; Solomon, E. I.; Nam, W. Mononuclear nickel(II)-

superoxo and nickel(III)-peroxo complexes bearing a common macrocyclic TMC ligand. Chem. Sci., 2013, 4, 1502.

628. Liu, L. V.; Hong, S.; Cho, J.; Nam, W.; Solomon, E. I. Comparison of High-Spin and Low-Spin

Nonheme FeIII–OOH Complexes in O–O Bond Homolysis and H-Atom Abstraction Reactivities. J. Am. Chem. Soc., 2013, 135, 3286.

629. Wong, S. D.; Srnec, M.; Matthews, M. L.; Liu L. V.; Kwak Y.; Park, K.; Bell, C. B.;Alp, E.

E.; Zhao, J.; Yoda Y.; Kitao, S.; Seto, M.; Krebs, C.; Bollinger, M. J., Jr.; Solomon, E. I. Elucidation of the iron(IV)oxo intermediate in the non-haem iron halogenase SyrB2. Nature, 2013, 499, 320.

630. Light, K. M.; Hangasky, J. A.; Knapp, M.J.; Solomon, E. I. Spectroscopic studies of the

mononuclear non-heme FeII enzyme FIH: Second-sphere contributions to reactivity. J. Am. Chem. Soc., 2013, 135, 9665.

631. Kjaergaard, C.; Qayyum, M.; Augustine, A.; Ziegler, L.; Kosman, D.; Hodgson, K.; Hedman, B.;

Solomon, E. Modified Reactivity Towards O2 in First Shell Variants of Fet3p: Geometric and Electronic Structure Requirements for a Functioning Trinuclear Copper Cluster. Biochemistry, 2013, 52, 3702.

632. Heppner, D. E.; Kjaergaard, C.; Solomon, E. I. Molecular Origin of Rapid versus Slow

Intramolecular Electron Transfer in the Catalytic Cycle of the Multicopper Oxidases. J. Am. Chem. Soc., 2013, 135, 12212.

633. Solomon E. I; Heppner D. E; Johnston E. M; Ginsbach J. W; Cirera J.; Qayyum M.; Kieber-

Emmons M. T; Kjaergaard C. H; Hadt R. G; Tian L. Copper Active Sites in Biology. Chem. Rev., 2014, 114, 3659.

634. Park, K.; Bell C. B.; Liu, L. V.; Wang, D.; Xue, G.; Kwak, Y.; Wong, S. D.; Light, K.M.; Zhao

J.; Alp E. E.; Yoda, Y.; Saito, M.;, Kobayashi, Y.; Ohta, T.; Seto M.; Que, Jr., L.; Solomon, E. I. Nuclear resonance vibrational spectroscopic and computational study of high-valent diiron complexes relevant to enzyme intermediates. Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 6275.

635. Solomon, E. I.; Light, K. M.; Liu L. V.; Srnec M.; Wong, S. D. Geometric and Electronic

Structure Contributions to Function in Non-Heme Iron Enzymes. Acc. Chem. Res., 2013, 46, 2725.

636. Tsai, M-L; Hadt, R. G.; Marshall, N. M.; Wilson, T. D.; Lu, Y.; Solomon, E. I. Axial interactions

in the mixed-valent CuA active site and role of the axial methionine in electron transfer. Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 14658.

637. McQuilken, A. C.; Ha, Y.; Sutherlin, K. D.; Siegler, M. A.; Hodgson, K. O.; Hedman, B.;

Solomon, E. I.; Jameson, G. N. L.; Goldberg, D. P. Preparation of Non-heme{FeNO}7 Models of Cysteine Dioxygenase: Sulfur versus Nitrogen Ligation and Photorelease of Nitric Oxide. J. Am. Chem. Soc., 2013, 135, 14024.

638. Lundberg, M.; Kroll, T.; DeBeer, S.; Bergmann, U.; Wilson, S. A.; Glatzel, P.; Nordlund, D.;

Hedman, B.; Hodgson, K. O.; Solomon, E. I. Metal-ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering. J. Am. Chem. Soc., 2013, 135, 17121.

639. Peterson, R. L.; Ginsbach, J. W.; Cowley, R. E.; Qayyum, M. F.; Himes, R. A.; Siegler,M. A.;

Moore, C. D.; Hedman, B.; Hodgson, K. O.; Fukuzumi, S.; Solomon, E. I.; Karlin,K. D. Stepwise Protonation and Electron-Transfer Reduction of a Primary Copper- Dioxygen Adduct. J. Am. Chem. Soc., 2013, 135, 16454.

640. Qayyum, M. F.; Sarangi, R.; Fujisawa, K.; Stack, T. D. P.; Karlin, K. D.; Hodgson, K. O.;

Hedman, B.; Solomon, E. I. L-edge X-ray Absorption Spectroscopy and DFT Calculations on Cu2O2 Species: Electrophilic Aromatic Attack by Side-on Peroxo Bridged Dicopper(II) Complexes. J. Am. Chem. Soc., 2013, 135, 17417.

641. Kwak, Y.; Jiang, W.; Dassama, L. M. K; Park, K.; Bell, C. B., III; Liu, L. V.; Wong, S.D.; Saito,

M.; Kobayashi, Y.; Kitao, S.; Seto, M.; Yoda, Y.; Alp E. E.; Zhao J.; Bollinger, J. M., Jr.; Krebs, C.; Solomon, E. I. Geometric and Electronic Structure of the Mn(IV)Fe(III) Cofactor in Class Ic Ribonucleotide Reductase: Correlation to the Class Ia Binuclear Non-Heme Iron Enzyme. J. Am. Chem. Soc., 2013, 135, 17573.

642. Snyder, R.; Bell, C. B., III; Diao, Y.; Krebs, C.; J.; Bollinger, J. M., Jr.; Solomon, E. I. Circular

Dichroism, Magnetic Circular Dichroism, and Variable Temperature Variable Field Magnetic Circular Dichroism Studies of Biferrous and Mixed-Valent myo-Inositol Oxygenase: Insights into Substrate Activation of O2 Reactivity. J. Am. Chem. Soc., 2013, 135, 15851.

643. Ginsbach, J. W.; Peterson, R. L.; Cowley, R. E.; Karlin, K. D.; Solomon, E. I. Correlation of the

Electronic and Geometric Structures in Mononuclear Copper(II) Superoxide Complexes. Inorg. Chem., 2013, 52, 12872.

644. Light, K. M.; Hangasky, J. A.; Knapp, M. J.; Solomon, E. I. First- and second-sphere

contributions to Fe(II) site activation by cosubstrate binding in non-heme Fe enzymes. Dalton Trans., 2013, 43, 1505.

645. Coggins, M. K.; Sun, X.; Kwak, Y.; Solomon, E. I.; Rybak-Akimova, E.; Kovacs, J. A.

Characterization of Metastable Intermediates Formed in the Reaction between a Mn(II) Complex and Dioxygen, Including a Crystallographic Structure of a Binuclear Mn(III)– Peroxo Species. J. Am. Chem. Soc., 2013, 135, 5631.

646. Kwak, Y.; Schwartz, J. K.; Haldar, S.; Behera, R. K.; Tosha, T.; Theil, E. C.; Solomon,E. I.

Spectroscopic Studies of Single and Double Variants of M Ferritin: Lack of Conversion of a Biferrous Substrate Site into a Cofactor Site for O2 Activation. Biochemistry, 2014, 53, 473.

647. Johnston, E. M.; Dell’Acqua, S.; Ramos, S.; Pauleta, S. R.; Moura, I.; Solomon, E. I.

Determination of the Active Form of the Tetranuclear Copper Sulfur Cluster in Nitrous Oxide Reductase. J. Am. Chem. Soc, 2014, 136, 614.

648. Vanelderen, P.; Vancauwenbergh, J.; Tsai, M-L.; Hadt, R. G.; Solomon, E. I.; Schoonheydt, R.

A.; Sels, B. F. Spectroscopy and Redox Chemistry of Copper in Mordenite. ChemPhysChem, 2014, 15, 91.

649. Sieracki N. A; Tian S.; Hadt R. G; Zhang J-L; Woertink J. S; Nilges M. J; Sun F.; Solomon E. I;

Lu, Y. Copper-sulfenate complex from oxidation of a cavity mutant of Pseudomonas aeruginosa azurin. Proc. Natl. Acad. Sci. U.S.A., 2014, 111, 924.

650. Kang, M.; Light, K.; Ai, H-W; Shen, W.; Kim, C. H; Chen, P. R.; L.; Hyun S.; Solomon,E. I.;

Schultz, P. G. Evolution of Iron(II)-Finger Peptides Using an Unnatural Amino Acid. Chem. Biochem., 2014, 15, 822.

651. Tsai, M-L.; Hadt, R. G.; Vanelderen, P.; Sels, B. F Schoonheydt, R. A.; Solomon, E. I.

[Cu2O](2+) Active Site Formation in Cu-ZSM-5: Geometric and Electronic Structure Requirements for N2O Activation. J. Am. Chem. Soc, 2014, 136, 3522.

652. Ha, Y.; Tenderholt, A.; Holm, R.; Hedman, B.; Hodgson, K.; Solomon, E. I. Sulfur K- Edge X-

ray Absorption Spectroscopy and Density Functional Theory Calculations on Monooxo Mo(IV) and Bisoxo Mo(VI )Bis-dithiolenes: Insights into the Mechanism of Oxo Transfer in Sulfite Oxidase and Its Relation to the Mechanism of DMSO Reductase. J. Am. Chem. Soc, 2014, 136, 9094.

653. Halvagar, M. R.; Solntsev, P. V.; Lim, H.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.; Cramer,

C. J.; Tolman, W. B. Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis. J. Am. Chem. Soc., 2014, 136, 7269.

654. Kim, S.; Ginsbach, J. W.; Billah, A. I.; Siegler, M. A.; Moore, C. D.; Solomon, E. I.; Karlin, K.

D. Tuning of the Copper-Thioether Bond in Tetradentaate N3S(thioether) Ligands; O-O Bond Reductive Cleavage via a [CuII2(µ-1,2-peroxo)]2+ / [CuIII2(µ - oxo)2]2+ Equilibrium. J. Am. Chem. Soc., 2014, 136, 8063.

655. Lee, J. Y.; Peterson, R. L.; Ohkubo, K.; Garcia-Bosch, I.; Himes, R. A.; Woertink, J.; Moore, C.

D.; Solomon, E. I.; Fukuzumi, S.; Karlin, K. D. Mechanistic Insights into the Oxidation of Substituted Phenols via Hydrogen Atom Abstraction by a Cupric-Superoxo Complex. J. Am. Chem. Soc., 2014, 136, 9925.

656. Pratter, S.; Light, K.; Solomon, E. I.; Straganz, G. The Role of Chloride in the Mechanism of O2

Activation at the Mononuclear Nonheme Fe(II) Center of the Halogenase HctB. J. Am. Chem. Soc., 2014, 136, 9385.

657. Srnec, M.; Wong, S. D.; Solomon, E. I. Excited State Potential Energy Surfaces and their

Interactions in FeIV=O Active Sites. Dalton Trans., 2014, 43, 17567.658. Kroll, T.; Lundberg, M.; Solomon, E. I. X-ray Absorption and RIXS on Coordination Complexes

in "XAS and XES: Theory and Applications" edited byCarlo Lamberti and Jeroen A. van

Bokhoven. Wiley (2016).

659. Engstrom, L. M.; Brinkmeyer, M. K.; Ha, Y.; Raetz, A. G.; Hedman, B.; Hodgson, K. O.;

Solomon, E. I.; David, S. S. A Zinc Linchpin Motif in the MUTYH Glycosylase Interdomain Connector is Required for Efficient Repair of DNA Damage. J. Am. Chem. Soc., 2014, 136, 7829.

660. Zhang, W.; Alonso-Mori, R.; Bergmann, U.; Bressler, C.; Chollet, M.; Galler, A.; Gawelda, W.;

Hadt, R. G.; Hartsock, R. W.; Kroll, T.; Kjær, K. S.; Kubicek, K.;Lemke, H. T.; Liang, H. W.; Meyer, D. A.; Nielsen, M. M.; Purser, C.; Robinson, J. S.;Solomon, E. I.; Sun, Z.; Sokaras, D.; van Driel, D. B.; Vanko, G.; Weng, T-C.; Zhu, D.; Gaffney, K. J. Tracking Excited-State Charge and Spin Dynamics in Iron Coordination Complexes. Nature, 2014, 509, 345.

661. Nguyen, A. I.; Hadt, R. G.; Solomon, E. I.; Tilley, T. D. Efficient C-H bond activations via O2

cleavage by a dianionic cobalt(II) complex. Chem. Sci., 2014, 5, 2874.662. Kjaergaard, C. H.; Qayyum, M. F.; Wong, S. D.; Xu, F.; Hemsworth, G. R.; Walton, D.J.; Young,

N. A.; Davies, G. J.; Walton, P. H.; Johansen, K. S.; Hodgson, K. O.; Hedman, B.; Solomon, E. I.; Spectroscopic- and Computational Insight into the Activation of O2 by the Mono-nuclear Cu Center in Polysaccharide Monooxygenases. Proc. Natl. Acad. Sci. U.S.A., 2014, 111, 8797.

663. Kieber-Emmons, M. T.; Ginsbach, J. W.; Wick, P. K.; Lucas, H. R.; Helton, M. E.; Lucchese,

B.; Suzuki, M.; Zuberbühler, A. D.; Karlin, K. D.; Solomon, E. I. Observation of a CuII2(µ-1,2-

peroxo)/CuIII2 (µ-oxo)2 Equilibrium and its Implications for Copper-Dioxygen Reactivity. Angew.

Chem. Int. Ed., 2014, 53, 4935.664. Park, K.; Solomon, E. I. Modeling Nuclear Resonance Vibrational Spectroscopic Data of

Binuclear Nonheme Iron Enzymes Using Density Functional Theory. Can. J. Chem., 2014, 92, 975.

665. Gagliardi, L.; Solomon, E. I. Preface for the Forum on Insights into Spectroscopy and Reactivity

from Electronic Structure Theory. Inorg. Chem., 2014, 53, 6357.666. Heppner, D. E; Kjaergaard, C. H.; Solomon, E. I. Mechanism of the Reduction of the Native

Intermediate in the Multicopper Oxidases: Insights into Rapid Intramolecular Electron Transfer in Turnover. J. Am. Chem. Soc., 2014, 136, 17788.

667. Hadt, R. G.; Gorelsky, S. I.; Solomon, E. I. Anisotropic Covalency Contributions to

Superexchange Pathways in Type One Copper Active Sites. J. Am. Chem. Soc., 2014, 136, 15034.668. Chalupský, J.; Rokob, T. A.; Kurashige, Y.; Yanai, T.; Solomon, E. I.; Rulíšek, L.; Srnec,M.

Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations. J. Am. Chem. Soc., 2014, 136, 15977.

669. Kroll, T.; Hadt, R. G.; Wilson, S.A.; Lundberg, M.; Yan, J. J.; Weng, T-C; Sokaras, D.; Alonso-

Mori, R.; Casa, D.; Upton, M.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Resonant Inelastic X-ray Scattering on Ferrous and Ferric Bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine–Fe Bond. J. Am. Chem. Soc., 2014, 136, 18087.

670. Hong, S.; Sutherlin, K. D.; Park, J.; Kwon, E.; Siegler, M. A.; Solomon, E. I.; Nam, W.

Crystallographic and Spectroscopic Characterization and Reactivities of a Mononuclear Non-

Haem Iron(III)-Superoxo Complex. Nat. Comm. 2014, 5, 5540.

671. Kim, S.; Ginsbach, J. W.; Lee J. Y.; Peterson, R. L.; Siegler, M. A.; Sarjeant, A. A.; Solomon, E.

I.; Karlin, K. D. Amine Oxidative N-Dealkylation via Cupric Hydroperoxide Cu–OOH Homolytic Cleavage Followed by Site-Specific Fenton Chemistry. J. Am. Chem. Soc. 2015, 137, 2867.

672. Jones, S. M.; Solomon, E. I. Electron Transfer and Reaction Mechanism of Laccases.Cell. Mol.

Life Sci. 2015, 72, 869.673. Garcia-Bosch, I.; Adam, S. M.; Schaefer, A. W.; Sharma, S. K.; Peterson, R. L.;Solomon, E. I.;

Karlin, K. D. A "Naked" Fe(III)-(O₂²⁻)-Cu(II) Species Allows for Structural and Spectroscopic Tuning of Low-Spin Heme-Peroxo-Cu Complexes. J. Am. Chem. Soc. 2015, 137, 1032.

674. Daumann, L. J.; Tatum, D. S.; Snyder, B. E.; Ni, C.; Law, G. L.; Solomon, E. I.; Raymond, K. N.

New Insights into Structure and Luminescence of EuIII and SmIII Complexes of the 3,4,3-LI(1,2-HOPO) Ligand. J. Am Chem Soc., 2015, 137, 2816.

675. Kim, S.; Lee, J. Y.; Cowley, R. E.; Ginsbach, J. W.; Siegler, M. A.; Solomon, E. I.; Karlin, K. D.

A N3S(thioether)-Ligated CuII-Superoxo with Enhanced Reactivity. J. Am. Chem. Soc., 2015, 137, 2796.

676. Vanelderen, P.; Snyder, B. E. R.; Tsai, M.-L.; Hadt, R. G.; Vancauwenbergh, J.; Coussens, O.;

Schoonheydt, R. A.; Sels, B. F.; Solomon, E. I. Spectroscopic Definition of the Copper Active Sites in Mordenite: Selective Methane Oxidation. J. Am. Chem. Soc., 2015, 137, 6383.

677. Kjaergaard, C. H.; Jones, S. M.; Gounel, S.; Mano, N.; Solomon, E. I. Two-Electron Reduction

versus One-Electron Oxidation of the Type 3 Pair in the Multicopper Oxidases. J. Am. Chem. Soc., 2015, 137, 8783.

678. Snyder, R. A.; Butch, S. E.; Reig, A. J.; DeGrado, W. F.; Solomon, E. I. Molecular-level Insight

into the Differential Oxidase and Oxygenase Reactivities of de novo Due Ferri Proteins. J. Am. Chem. Soc., 2015, 137, 9302.

679. Light, K.; Yamanaka, Y.; Odaka, M.; Solomon, E. I. Spectroscopic and Computational Studies

of Nitrile Hydratase: Insights into Geometric and Electronic Structure and the Mechanism of Amide Synthesis. Chem Sci. 2015, 6, 6280.

680. Snyder, R. A.; Betzu, J.; Butch, S. E.; Reig, A. J.; DeGrado, W. F.; Solomon, E. I. Systematic

Perturbations of Binuclear Non-heme Iron Sites: Structure and Dioxygen Reactivity of de Novo Due Ferri Proteins. Biochemistry 2015, 54, 4637.

681. Johnston, E. M.; Dell’Acqua, S.; Pauleta, S.; Moura, I.; Solomon, E. I. Protonation State of the

Cu4S2 CuZ Site in Nitrous Oxide Reductase: Redox Dependence and Insight into Reactivity. Chem. Sci. 2015, 6, 5670.

682. Kroll, T.; Solomon, E. I.; de Groot, F. M. F. Final State Projection Method in Charge-Transfer

Multiplet Calculations: An Analysis of Ti L-Edge Absorption Spectra. J. Phys. Chem. B 2015, 119, 13852.

683. Solomon, E. I.; Sutherlin, K.D.; and Srnec, M. (2015). High-Spin and Low-Spin States in

{FeNO}7, FeIV=O, and Felll-OOH Complexes and their Correlations to Reactivity. Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity, 2016, Wiley, 369.

684. Kwak, Y.; Schwartz, J. K.; Huang, V. W.; Boice, E.; Kurtz, D. M.; and Solomon, E. I. CD/MCD/VTVH-MCD Studies of Escherichia coli Bacterioferritin Support a Binuclear Iron Cofactor Site. Biochemistry, 2015, 54, 7010.

685. Garcia-Bosch, I.; Cowley, R. E.; Díaz, D. E.; Siegler, M. A.; Nam, W.; Solomon, E. I.; Karlin,

K. D. Dioxygen Activation by a Macrocyclic Copper Complex Leads to a Cu2O2 Core with Unexpected Structure and Reactivity. Chem. Eur. J. 2016, 22, 5133.

686. Tian, S.; Liu, J.; Cowley, R. E.; Hosseinzadeh, P.; Marshall, N. M.; Yu, Y.; Robinson, H.; Nilges,

M. J.; Blackburn, N. J.; Solomon, E. I.; Lu, Y. Reversible S-Nitrosylation in an Engineered Azurin. Nat. Chem. 2016, 8, 670.

687. Arcos-López, T.; Qayyum, M.; Rivillas-Acevedo, L.; Miotto, M. C.; Grande-Aztatzi, R.;

Fernández, C. O.; Hedman, B.; Hodgson, K. O.; Vela, A.; Solomon, E. I.; Quintanar, L. Spectroscopic and Theoretical Study of CuI Binding to His111 in the Human Prion Protein Fragment. Inorg. Chem. 2016, 55, 2909.

688. Srnec, M.; Wong, S. D.; Matthews, M. L.; Krebs, C.; Bollinger, J. M.; Solomon, E. I.Electronic

Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H Atom Abstraction Reactivity. J. Am. Chem. Soc. 2016, 138, 5110.

689. Cao, R.; Saracini C.; Ginsbach, J.; Kieber-Emmons, M.; Siegler, M.; Solomon, E. I. Peroxo and

Superoxo Moieties Bound to Copper Ion: Electron-Transfer Equilibrium with a Small Reorganization Energy. J. Am. Chem. Soc. 2016, 138, 7055.

690. Solomon, E. I. Dioxygen Binding, Activation, and Reduction to H2O by Cu Enzymes. Inorg.

Chem. (Invited Award Lecture) 2016, 55, 6364. 691. Snyder, B. E. R.; Vanelderen, P.; Bols, M.; Hallaert, S.; Böttger, L.; Ungur, L.; Pierloot, K.;

Schoonheydt, R.; Sels, B; Solomon, E. I. The Active Site of Low Temperature Methane Hydroxylation in Iron-containing Zeolites. Nature, 2016, 536, 317.

692. Solomon, E. I.; Park, K. Structure/Function Correlations over Binuclear Non-heme Iron Active

Sites. J. Bio. Inorg. Chem. “Celebrating Ed Solomon” Issue 2016, 21, 575. 693. Solomon, E. I., Hadt, R. G. and Snyder, B. E. R. Activating Metal Sites for Biological Electron

Transfer. Isr. J. Chem. (H. B. Gray 80th Issue) 2016, 56, 649. 694. Cowley, R. E.; Cirera, J.; Qayyum, M. F.; Rokhsana, D.; Hedman, B.; Hodgson, K. O.; Dooley,

D. M.; Solomon, E. I. Structure of the Reduced Copper Active Site in Preprocessed Galactose Oxidase: Ligand Tuning for One-Electron O2 Activation in Cofactor Biogenesis. J. Am. Chem. Soc. 2016, 139, 13219.

695. Cowley, R. E.; Tian, L.; Solomon, E. I. Mechanism of O2 Activation and Substrate Hydroxylation

in Noncoupled Binuclear Copper Monooxygenases. PNAS 2016, 113, 12035.

696. Sutherlin, K. D.; Liu, L. V.; Lee, Y-M.; Kwak, Y.; Yoda, Y.; Saito, M.; Kurokuzu, M.; Kobayashi,

Y.; Seto, M.; Que, L., Jr.; Nam, W.; Solomon, E. I. Nuclear Resonance Vibrational Spectroscopic Definition of Peroxy Intermediates in Nonheme Iron Sites. J. Am. Chem. Soc. 2016, 138, 10294.

697. Solomon, E. I.; Goudarzi, S.; and Sutherlin, S. D. O2 Activation by Non-Heme Iron Enzymes.

Biochemistry 2016, 55, 6363. 698. Shin, B.; Sutherlin, K. D.; Ohta, T.; Ogura, T.; Solomon, E. I.; and Cho, J. a. Inorg. Chem. 2016,

55, 12391. 699. Zhang, WK; Kjaer, KS; Alonso-Mori, R; Bergmann, U.;Chollet, M.; Fredin, L.A.; Hadt, R.G.;

Hartsock, R.W.; Harlang, T,; Kroll, T.; Kubicek, K.; Lemke, H.T.; Liang, H.W.; Liu, Y.Z.; Nielsen, M.M.; Persson, P.; Robinson, J.S.; Solomon, E.I.; Sun, Z.; Sokaras, D.; van Driel, T.B.; Weng, T.C.; Zhu, D.L.; Warnmark, K.; Sundstromb, V.; Gaffney, K.J. Manipulating charge transfer excited state relaxation and spin crossover in iron coordination complexes with ligand substitution. Chem. Sci., 2017, 8, 515.

700. Adam, S.M.; Garcia-Bosch, I.; Schaefer, A.W.; Sharma, S.K.; Siegler, M.A.; Solomon, E.I.;

Karlin, K.D. Critical Aspects of Heme-Peroxo-Cu Complex Structure and Nature of Proton Source Dictate Metal-O-peroxo Breakage versus Reductive O-O Cleavage Chemistry. J. Am. Chem. Soc., 2017, 139, 472.

701. Yan, J.J.; Gonzales, M.A.; Mascharak, P.K.; Hedman, B.; Hodgson, K.O.; and Solomon, E.I. L-

Edge X-ray Absorption Spectroscopic Investigation of {FeNO}(6): Delocalization vs Antiferromagnetic Coupling. J. Am.Chem. Soc. 2017, 139, 1215.

702. Srnec, M. and Solomon, E.I. Frontier Molecular Orbital Contributions to Chlorination versus

Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2. J. Am. Chem. Soc. 2017, 139, 2396.

703. Garcia-Bosch, I.; Cowley, R.E.; Diaz, D.E.; Peterson, R.L.; Solomon, E.I.; and Karlin, K.D.

Substrate and Lewis Acid Coordination Promote O-O Bond Cleavage of an Unreactive L2CuII

2(O22–) Species to Form L2CuIII

2(O)2Cores with Enhanced Oxidative Reactivity. J. Am. Chem. Soc. 2017, 139, 3186.

704. Johnston, E.M.; Carreira, C.; Dell'Acqua, S.; Dey, S.G.; Pauleta, S.R.; Moura, I.; and Solomon,

E.I. Spectroscopic Definition of the Cu-Z degrees Intermediate in Turnover of Nitrous Oxide Reductase and Molecular Insight into the Catalytic Mechanism. J. Am. Chem. Soc. 2017, 139, 4462.

705. Park, K.; Li, N.; Kwak, Y.; Srnec, M.; Bell, C. B.; Liu, L. V.; Wong, S. D.; Yoda, Y.; Kitao, S.;

Seto, M.; Hu, M.; Zhao, J.; Krebs, C.; Bollinger, J. M., Jr.; Solomon, E. I. Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF. J. Am. Chem. Soc. 2017, 139, 7062.

706. de Poulpiquet, A.; Kjaergaard, C. H.; Rouhana, J.; Mazurenko, I.; Infossi, P.; Gounel, S.;

Gadiou, R.; Giudici-Orticoni, M. T.; Solomon, E. I.; Mano, N.; Lojou, E. Mechanism of Chloride Inhibition of Bilirubin Oxidases and Its Dependence on Potential and pH. Acs Catalysis 2017, 7, 3916.

707. Baker, M. L.; Mara, M. W.; Yan, J. J.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. K- and L-

edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites. Coord. Chem. Rev. 2017, 345, 182.

708. Mara, M.W.; Hadt, R.G.; Reinhard, M.E.; Kroll, T.; Lim, H.; Hartsock, R.W.; Alonso-Mori, R.; Chollet, M.; Glownia, J.M.; Nelson, S.; Sokaras, D.; Kunnus, K.; Hodgson, K.O.; Hedman, B.; Bergmann, U.; Gaffney, K.J.; and Solomon, E.I. Metalloprotein entatic control of ligand-metal

bonds quantified by ultrafast x-ray spectroscopy. Science. 2017, 356, 1276. 709. Schaefer, A.W.; Kieber-Emmons, M.T.; Adam, S.M.; Karlin, K.D.; and Solomon, E.I. Phenol-

Induced O-O Bond Cleavage in a Low-Spin Heme-Peroxo-Copper Complex: Implications for O2 Reduction in Heme-Copper Oxidases. J. Am. Chem. Soc. 2017, 139, 7958.

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