William F. Polik Hope College MACTLAC, Oct 19-20 2018 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)

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

Organic Chemistry Students visualize molecular conformations and study relative energetics www.webmo.net/curriculum/hope/organic-conformations.pdf

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

Inorganic Chemistry Students visualize molecular symmetry elements

Physical Chemistry Lab Compute HCl Potential Energy Surface and vibrational frequency Compare basis sets and theories

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”

Acknowledgements Hope College Chemistry Students and Faculty Nathan Vance (Hope College, Notre Dame) and JR Schmidt (Hope College, UW-Madison) WebMO, LLC (www.webmo.net)