Editorial board

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JOURNAL OF MOLECULAR STRUCTURE URL MOLSTRUC HomePage: http://www.elsevier.com/locate/molstruc The Journal of Molecular Structure is dedicated to the publication of full-length articles, and review articles, providing important new structural information on all types of chemical species, including: stable and unstable molecules in any environment (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-adsorbed, etc.); chemical intermediates; molecules in excited states; biochemicals; polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: infrared spectroscopy (mid, far, near); Raman spectroscopy and non-linear Raman methods (CARS, etc.); force constant and molecular mechanics calculations; electronic absorption spectroscopy; optical rotatory dispersion and circular dichroism; fluorescence and phosphorescence techniques; electron spectroscopies (PES, XPS), EXAFS, etc.; microwave spectroscopy; electron diffraction; NMR and ESR spectroscopies; Mo ¨ ssbauer spectroscopy; X-ray crystallography. Papers describing routine studies of little structural significance (e.g. straightforward X-ray crystal structure determinations) are not encouraged. Publications combining experimental and theoretical approaches to a problem are particularly welcomed. However, purely theoretical (semiempirical or ab initio) studies should be submitted to Computational and Theoretical Chemistry. Editors Rui Fausto Department of Chemistry University of Coimbra 3004-535 COIMBRA Portugal e-mail [email protected] Jaan Laane Department of Chemistry Texas A&M University, College Station TX 77843-3255, USA Tel (+1) 979 845 3352, Fax (+1) 979 845 3154 e-mail [email protected] Consulting Editor Austin Barnes Cockcroft Building University of Salford, Salford, M5 4WT, UK Tel (+44) 161 295 5698, Fax (+44) 161-295-5129 e-mail [email protected] Associate Editor Henryk Ratajczak (Wroclaw, Poland) Founding Editor W.J. Orville-Thomas Editorial Board J.L. Alonso (Valladolid), B.S. Ault (Cincinnati, OH), J. Baran (Wroclaw), P.F. Bernath (York), W. Caminati (Bologna), J. Choo (Ansan), C.O. Della Vedova (La Plata), G.R. Desiraju (Bangalore), J.R. Durig (Kansas City, MO), H.G.M. Edwards (Bradford), L.R. Falvello (Zaragosa), T.A. Ford (Durban), B. Galabov (Sofia), E. Galvez (Madrid), M. Ge (Beijing), D. Hadz ˘i (Ljubljana), H. Hamaguchi (Tokyo), M. Hong (Fuzhou), J. Lundell (Jyva ¨ skyla ¨ ), H.H. Mantsch (Winnipeg), T.A. Miller (Columbus, OH), A. Mu ¨ ller (Bielefeld), L.A. Nafie (Syracuse, NY), I. Noda (West Chester, OH), H. Oberhammer (Tu ¨ bingen), Y. Ozaki (Hyogo), C.N.R. Rao (Bangalore), S. Samdal (Oslo), G. Tarczay (Budapest), B. van der Veken (Antwerp), G. Zerbi (Milan) Publication information: Journal of Molecular Structure (ISSN 0022-2860). For 2012 volumes 1007–1030 are scheduled for publication. Subscription prices are available upon request from the Publisher or from the Elsevier Customer Service Department nearest you or from this journal’s website (http://www.elsevier.com/locate/Molstruc). Further information is available on this journal and other Elsevier products through Elsevier’s website: (http://www.elsevier.com). Subscriptions are accepted on a prepaid basis only and are entered on a calendar year basis. Issues are sent by standard mail (surface within Europe, air delivery outside Europe). Priority rates are available upon request. Claims for missing issues should be made within six months of the date of dispatch. Advertising information: If you are interested in advertising or other commercial opportunities please e-mail Commercialsales@else- vier.com and your enquiry will be passed to the correct person who will respond to you within 48 hours. Funding body agreements and policies: Elsevier has established agreements and developed policies to allow authors whose articles appear in journals published by Elsevier, to comply with potential manuscript archiving requirements as specified as conditions of their grant awards. To learn more about existing agreements and policies please visit http://www.elsevier.com/fundingbodies Orders, claims, and journal enquiries: Please contact the Elsevier Customer Service Department nearest you: St. Louis: Elsevier Customer Service Department, 3251 Riverport Lane, Maryland Heights, MO 63043, USA; phone: (877) 8397126 [toll free within the USA]; (+1) (314) 4478878 [outside the USA]; fax: (+1) (314) 4478077; e-mail: [email protected] Oxford: Elsevier Customer Service Department, The Boulevard, Langford Lane, Kidlington, Oxford OX5 1GB, UK; phone: (+44) (1865) 843434; fax: (+44) (1865) 843970; e-mail: [email protected] Tokyo: Elsevier Customer Service Department, 4F Higashi-Azabu, 1-Chome Bldg, 1-9-15 Higashi-Azabu, Minato-ku, Tokyo 106-0044, Japan; phone: (+81) (3) 5561 5037; fax: (+81) (3) 5561 5047; e-mail: [email protected] Singapore: Elsevier Customer Service Department, 3 Killiney Road, #08-01 Winsland House I, Singapore 239519; phone: (+65) 63490222; fax: (+65) 67331510; e-mail: [email protected] The paper used in this publication meets the requirements of ANSI/NISO Z39.48-1992 (Permanence of Paper) Printed by Henry Ling Ltd, The Dorset Press, Dorchester, UK PII: S0022-2860(12)00806-X

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JOURNAL OF MOLECULAR STRUCTURE

URL MOLSTRUC HomePage: http://www.elsevier.com/locate/molstruc

The Journal of Molecular Structure is dedicated to the publication of full-length articles, and review articles, providing important newstructural information on all types of chemical species, including: stable and unstable molecules in any environment (vapour, molecularbeam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-adsorbed, etc.); chemical intermediates; molecules in excitedstates; biochemicals; polymers.The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example:infrared spectroscopy (mid, far, near); Raman spectroscopy and non-linear Raman methods (CARS, etc.); force constantand molecular mechanics calculations; electronic absorption spectroscopy; optical rotatory dispersion and circulardichroism; fluorescence and phosphorescence techniques; electron spectroscopies (PES, XPS), EXAFS, etc.; microwavespectroscopy; electron diffraction; NMR and ESR spectroscopies; Mossbauer spectroscopy; X-ray crystallography.Papers describing routine studies of little structural significance (e.g. straightforward X-ray crystal structure determinations)are not encouraged.Publications combining experimental and theoretical approaches to a problem are particularly welcomed. However,purely theoretical (semiempirical or ab initio) studies should be submitted to Computational and Theoretical Chemistry.

Editors

Rui FaustoDepartment of Chemistry

University of Coimbra3004-535 COIMBRA

Portugale-mail [email protected]

Jaan LaaneDepartment of Chemistry

Texas A&M University, College StationTX 77843-3255, USA

Tel (+1) 979 845 3352, Fax (+1) 979 845 3154e-mail [email protected]

Consulting Editor

Austin BarnesCockcroft Building

University of Salford, Salford, M5 4WT, UKTel (+44) 161 295 5698, Fax (+44) 161-295-5129

e-mail [email protected]

Associate EditorHenryk Ratajczak (Wrocław, Poland)

Founding EditorW.J. Orville-Thomas

Editorial BoardJ.L. Alonso (Valladolid), B.S. Ault (Cincinnati, OH), J. Baran (Wrocław), P.F. Bernath (York), W. Caminati (Bologna), J. Choo (Ansan),C.O. Della Vedova (La Plata), G.R. Desiraju (Bangalore), J.R. Durig (Kansas City, MO), H.G.M. Edwards (Bradford), L.R. Falvello (Zaragosa), T.A. Ford (Durban),B. Galabov (Sofia), E. Galvez (Madrid), M. Ge (Beijing), D. Hadzi (Ljubljana), H. Hamaguchi (Tokyo), M. Hong (Fuzhou), J. Lundell (Jyvaskyla), H.H. Mantsch(Winnipeg), T.A. Miller (Columbus, OH), A. Muller (Bielefeld), L.A. Nafie (Syracuse, NY), I. Noda (West Chester, OH), H. Oberhammer (Tubingen), Y. Ozaki(Hyogo), C.N.R. Rao (Bangalore), S. Samdal (Oslo), G. Tarczay (Budapest), B. van der Veken (Antwerp), G. Zerbi (Milan)

Publication information: Journal of Molecular Structure (ISSN 0022-2860). For 2012 volumes 1007–1030 are scheduled forpublication. Subscription prices are available upon request from the Publisher or from the Elsevier Customer Service Department nearestyou or from this journal’s website (http://www.elsevier.com/locate/Molstruc). Further information is available on thisjournal and other Elsevier products through Elsevier’s website: (http://www.elsevier.com). Subscriptions are accepted on a prepaidbasis only and are entered on a calendar year basis. Issues are sent by standard mail (surface within Europe, air delivery outsideEurope). Priority rates are available upon request. Claims for missing issues should be made within six monthsof the date of dispatch.

Advertising information: If you are interested in advertising or other commercial opportunities please e-mail [email protected] and your enquiry will be passed to the correct person who will respond to you within 48 hours.

Funding body agreements and policies: Elsevier has established agreements and developed policies to allow authors whose articles appearin journals published by Elsevier, to comply with potential manuscript archiving requirements as specified as conditions of their grantawards. To learn more about existing agreements and policies please visit http://www.elsevier.com/fundingbodies

Orders, claims, and journal enquiries: Please contact the Elsevier Customer Service Department nearest you:

St. Louis: Elsevier Customer Service Department, 3251 Riverport Lane, Maryland Heights, MO 63043, USA; phone: (877) 8397126 [toll freewithin the USA]; (+1) (314) 4478878 [outside the USA]; fax: (+1) (314) 4478077; e-mail: [email protected]

Oxford: Elsevier Customer Service Department, The Boulevard, Langford Lane, Kidlington, Oxford OX5 1GB, UK; phone: (+44) (1865)843434; fax: (+44) (1865) 843970; e-mail: [email protected]

Tokyo: Elsevier Customer Service Department, 4F Higashi-Azabu, 1-Chome Bldg, 1-9-15 Higashi-Azabu, Minato-ku, Tokyo 106-0044, Japan;phone: (+81) (3) 5561 5037; fax: (+81) (3) 5561 5047; e-mail: [email protected]

Singapore: Elsevier Customer Service Department, 3 Killiney Road, #08-01 Winsland House I, Singapore 239519; phone: (+65) 63490222; fax:(+65) 67331510; e-mail: [email protected]

The paper used in this publication meets the requirements of ANSI/NISO Z39.48-1992 (Permanence of Paper)Printed by Henry Ling Ltd, The Dorset Press, Dorchester, UK

PII: S0022-2860(12)00806-X