Finding, optimization, and verification of transition state structures with semi-empirical and ab-initio computational methods

Abstract

With a goal of introducing transition state optimization and estimating reaction barriers into an undergraduate organic curriculum, a simple step by step computational study for three isomerization reactions with MOPAC computational package was described. The procedures for finding optimization, and verification of the transition state structure is quite straightforward and concise. The introductory procedure was further extended to ab-initio and density functional theory computational method. This simple procedure can easily be integrated into most current organic chemistry curriculums.