Connors, Robert E.
Popular quantum mechanical methods that predict the geometries, vibrational spectra, and electronic spectra of organic molecules were investigated. Theoretical predictions were compared to experimental data and the accuracies of the predictions were determined. Methods studied include Hyperchem (semi-empirical, ab initio), WebMO (Gaussian B3LYP/6-311+G(d,p)) and the empirical Woodward-Fieser rules. From these comparisons the most accurate techniques were found to be the Woodward-Fieser rules (calculating the electronic spectrum Lambda max) and B3LYP/6-311+G(d,p) ( calculating peaks in the vibrational spectrum).
Worcester Polytechnic Institute
Major Qualifying Project
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Chemistry and Biochemistry