An Investigations-Based Undergraduate Computational Chemistry Course

Abstract

This paper describes an investigations-based undergraduate computational chemistry course taught at Pomona College and enrolled by students within the Claremont Colleges consortium. Class meetings are structured around a series of investigations introducing commonly used computational techniques within the context of examples taken from organic, inorganic, and nuclear magnetic resonance (NMR) spectroscopy. The techniques include conformational searching, relaxed coordinate scans, ground state and transition state optimization, zero-point energy corrections, solvent continuum models, vibrational frequency calculations, intrinsic reaction coordinate (IRC) calculations, electron density surface and molecular orbital and natural bond orbital visualization, atomic charge calculation, nuclear magnetic shielding and spin–spin coupling calculations, isotope effects, and inclusion of effective core potentials for many-electron systems. The investigations focus mainly on primary literature examples, including topics in conformational analysis, the S_N2 reaction, carbocation stability and rearrangement, the E2 reaction, hydroboration, the Diels–Alder reaction, kinetic and equilibrium isotope effects, NMR chemical shifts and coupling constants, and calculations of inorganic and organometallic systems. Investigations are guided by in-class instruction and tutorials, written documentation, and video tutorials. Students compile investigation results for assessment in custom forms containing embedded spreadsheets formatted for calculating energy differences and form fields for inserting graphics and animations of results. An independent and team-designed capstone project further develops student competency with research-grade techniques in areas of chemistry they find interesting.