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Integrating Computational Chemistry throughout the Curriculum Using WebMO

Integrating Computational Chemistry throughout the Curriculum Using WebMO. William F. Polik Hope College MACTLAC, Oct 19-20 2018. Outline. Computational Chemistry using W ebMO Examples throughout the Curriculum Hands-On Session using WebMO. Premise.

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Integrating Computational Chemistry throughout the Curriculum Using WebMO

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  1. Integrating Computational Chemistry throughout the Curriculum Using WebMO William F. Polik Hope College MACTLAC, Oct 19-20 2018

  2. Outline • Computational Chemistry using WebMO • Examples throughout the Curriculum • Hands-On Session using WebMO

  3. Premise Computational chemistry is a tool for understanding and predicting chemical behavior that all chemistry students should use throughout the curriculum.

  4. 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

  5. Construct and diagonalizeHuckel matrices - 1989 Use CaCHE workstations and computational chemistry into SDS - 1993 Development of WebMO version interface - 2000 Incorporation of computational chemistry using WebMO inSuperChem projects (2003), General Chemistry Lab (2007), Organic Chemistry Lab (2007), Inorganic Lecture (2007), Physical Chemistry Lecture (2008) and Lab (2012) History of Teaching Computational Chemistry at Hope College

  6. WebMO Interface www.webmo.net J.R. Schmidt and W.F. Polik, WebMO Enterprise, version 18; WebMO LLC: Holland, MI, USA (2018)

  7. WebMO in Textbooks

  8. 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 WebMO Advantages

  9. Students visualize molecular shapes, investigate VSEPR theory, and visualize molecular orbitals (bonds) www.webmo.net/curriculum/hope/general-shapes.pdf General Chemistry

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

  11. Students visualize visualize molecular vibrations and interpret spectra Organic and Physical Chemistry

  12. Students compute molecular orbitals to explain chemical bonding and reactivity Organic, Inorganic, & Physical Chemistry

  13. Students visualize molecular symmetry elements Inorganic Chemistry

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

  15. Annual “Lowest CO Stretching Frequency” inter-collegiate contest! SDS (“SuperChem”) Activities https://www.ionicviper.org

  16. Students use computation to support mechanisms and/or spectral assignments Undergraduate Research Projects Benjamin Pollack et al., "Differential Photochromic vs. Electrochromic Ring Opening of Quinazolinespirehexadienenones", http://digitalcommons.hope.edu/curcp_14/110/

  17. 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

  18. WebMO “Hands-On” Workshop Topics • WebMO for Novices • Workflow: Login, Build Molecule, Submit Job, View Resultswww.webmo.net/demousername:demo password: demo • 3-D Editor: atoms, bonds, clean-upclick for atom, drag for bonds • Running various job typesenergy, optimize geometry, frequency, MO’s • Visualization • WebMO for Apple and Android Smartphones/Tablets • Install and use free app on your phonesearch for “webmo”

  19. 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)

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