1

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)

2

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

3

Inorganic Chemistry

Students visualize molecular symmetry elements

Physical Chemistry Lab

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

!"#$%&'()&(**+,-./0"&12/.'3456789(**+,-./0"&:;< =->?)/2"@".0&:;< A."+BC&:'<

8D8EF 6GD8G 6FHIDJK7EG8D7GF 6GDGE 6FHIDJKF7I8D78F 6GDGJ 6FHIDJKHFG8D77F 6GDGI 6FHIDJKKFH8D75F 6GDGK 6FHIDJKI7E8D7FF 6GDGH 6FHIDJKIEG8D7HF 6GDGF 6FHIDJKJH78D7KF 6GDG5 6FHIDJKJEG8D7IF 6GDG7 6FHIDJKE778D7JF 6GDG8 6FHIDJKE5J8D7EF GDGG 6FHIDJKEFG8D5GF GDG8 6FHIDJKE5I8D58F GDG7 6FHIDJKE7G8D57F GDG5 6FHIDJKJEK8D55F GDGF 6FHIDJKJK88D5FF GDGH 6FHIDJKJ8G8D5HF GDGK 6FHIDJKIKJ8D5KF GDGI 6FHIDJKIGG8D5IF GDGJ 6FHIDJKKFF8D5JF GDGE 6FHIDJKHI78D5EF GD8G 6FHIDJKFE5

12k = 0.5635 H

A2 !4.3597"10#18J

1 H!

1A( )2

10#10 m( )2

= 245.7 Jm2 !

NmJ

k = 491.3 Nm-1

C&L&GDHK5HM7&6&GDGG8FM&6&FHIDJKEF&

6FHIDJKEK&6FHIDJKEF&6FHIDJKE7&6FHIDJKEG&6FHIDJKJJ&6FHIDJKJK&6FHIDJKJF&6FHIDJKJ7&6FHIDJKJG&6FHIDJKIJ&

6GDGK& 6GDGF& 6GDG7& GDGG& GDG7& GDGF& GDGK&

!"#$%&'()

*'

+,-./01#2#"3'(4*'

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”