Now that computational software and hardware have become accessible to small and large institutions and computational chemistry has become prevalent in the experimental research literature, educators must decide how best to implement computational chemistry in their laboratory and lecture courses. At the University of Wisconsin, serving greater than 1200 students per year, an introductory set of exercises has been developed for use in the organic chemistry laboratory to prepare students for the use of computational chemistry to support student laboratory work throughout the term. Students gain expertise with using WebMO as a front-end interface for Gaussian 09 and learn to perform simple geometry optimizations, vibrational frequency calculations, NMR chemical shift predictions, molecular orbital, and natural bond orbital (NBO) calculations. Students investigate the conformational isomers of butadiene, the impact of electron-withdrawing and electron-donating groups on aromatic p systems, the prediction of IR and NMR spectra, nucleophilic acyl addition reactions, and the fragmentation of radical cations. Most importantly, students learn how to rationalize experimentally-observable chemical phenomena using their computational chemistry results. This approach allows students to use computational chemistry to support their experimental work on pre-laboratory and post-laboratory assignments.

Introductory exercises for the integration of computational chemistry into the undergraduate organic chemistry laboratory curriculum using WebMO

254th National Meeting (2017)

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