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Using WebMO throughout the Chemistry Curriculum - 2018-1polik/doc/MACTLAC2018/Using WebMO...
Transcript of Using WebMO throughout the Chemistry Curriculum - 2018-1polik/doc/MACTLAC2018/Using WebMO...
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Integrating Computational Chemistry throughout the Curriculum Using WebMO
William F. Polik Hope College
MACTLAC, Oct 19-20 2018
Outline
• Computational Chemistry using WebMO
• Examples throughout the Curriculum
• Hands-On Session using WebMO
Premise
Computational chemistry is a tool for
understanding and predicting chemical
behavior that all chemistry students
should use throughout the curriculum.
ACS Guidelines
Computational Capabilities and Software. The ability to
compute chemical properties and phenomena complements
experimental work by enhancing understanding and
providing predictive power. Students should have access to
computing facilities and use computational chemistry
software. ACS Committee on Professional Training, ACS Guidelines for Undergraduate Chemistry Programs, p.8, 2015
History of Teaching Computational Chemistry at Hope College
• Construct and diagonalize Huckel matrices - 1989
• Use CaCHE workstations and computational chemistry into SDS - 1993
• Development of WebMO version interface - 2000
• Incorporation of computational chemistry using WebMO in SuperChem projects (2003), General Chemistry Lab (2007), Organic Chemistry Lab (2007), Inorganic Lecture (2007), Physical Chemistry Lecture (2008) and Lab (2012)
WebMO Interface
www.webmo.net J.R. Schmidt and W.F. Polik, WebMO Enterprise, version 18; WebMO LLC: Holland, MI, USA (2018)
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WebMO in Textbooks WebMO Advantages
• Single interface works throughout entire curriculum
• Server-based design minimizes cost and maintenance; one license services entire Department
• Works on all major PC (PC, Mac, Linux) and smartphones/tablets (iOS, Android) platforms
• Web-interface means no software to install on student laptops or lab computers
• Intuitive menus and defaults for beginners; full access to input/output for advanced users
General Chemistry
Students visualize molecular shapes, investigate VSEPR theory, and visualize molecular orbitals (bonds)
www.webmo.net/curriculum/hope/general-shapes.pdf
Students visualize molecular conformations and study relative energetics
www.webmo.net/curriculum/hope/organic-conformations.pdf
Organic Chemistry
Organic and Physical Chemistry
Students visualize visualize molecular vibrations and interpret spectra
Organic, Inorganic, & Physical Chemistry
Students compute molecular orbitals to explain chemical bonding and reactivity
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Inorganic Chemistry
Students visualize molecular symmetry elements
Physical Chemistry Lab
Compute HCl Potential Energy Surface and vibrational frequency Compare basis sets and theories
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12k = 0.5635 H
A2 !4.3597"10#18J
1 H!
1A( )2
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NmJ
k = 491.3 Nm-1
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SDS (“SuperChem”) Activities
Annual “Lowest CO Stretching Frequency” inter-collegiate contest!
https://www.ionicviper.org
Undergraduate Research Projects
Students use computation to support mechanisms and/or spectral assignments
Benjamin Pollack et al., "Differential Photochromic vs. Electrochromic Ring Opening of Quinazolinespirehexadi enenones", http://digitalcommons.hope.edu/curcp_14/110/
Lessons Learned
• Computational chemistry is a tool that is useful throughout the curriculum
• A single interface minimizes student and faculty training
• Web-based architecture minimizes cost and maintenance
WebMO “Hands-On” Workshop Topics
• WebMO for Novices – Workflow: Login, Build Molecule, Submit Job, View Results
www.webmo.net/demo username:demo password: demo
– 3-D Editor: atoms, bonds, clean-up click for atom, drag for bonds
– Running various job types energy, optimize geometry, frequency, MO’s
– Visualization
• WebMO for Apple and Android Smartphones/Tablets – Install and use free app on your phone
search for “webmo”