Computational Studies of Chemical Reactions: The HNC–HCN and CH3NC–CH3CN Isomerizations

Abstract

A series of computational chemistry projects is described that focuses on the isomerization reactions, HNC–HCN and CH3NC–CH3CN. These projects guide students through several applications involving transition state location and optimization, intrinsic reaction coordinate potential energy surface construction, and the calculation of reaction rate constants. The calculations are at a high enough level of theory to allow them to obtain good results, while not demanding unrealistic computing resources or computational sophistication.