Using Computational Chemistry to Improve Student Understanding of Chemical Reactions

Modern computational methods and software allow students to explore molecular structures and energy differences, which can support students’ ability to make sense of chemical phenomena. This symposium will explore student use of computational chemistry and computational results to interpret experimental data and the outcome of chemical reactions. The prediction of observable spectra (IR, Raman, NMR, m-wave, UV-Vis, etc.) has become commonplace in chemistry research and will naturally become part of an authentic student experience. Likewise, experimental and theoretical chemists routinely explore the energetic differences between transition states, reactive intermediates, isomeric products, etc. Computational chemistry provides insight into molecular structure, including the nature of bonding and non-bonding orbitals, which allows students to rationalize observed reactivity. The use of computational chemistry in this manner applies to all branches of chemistry and is appropriate in both laboratory and lecture settings.

Undergraduate Education
Graduate Education
Curriculum and Cognition
Cross-cutting Thread(s):

Brian John Esselman

Nicholas J Hill