Abstract

A theoretical study of substitution effect on an electrocyclization reaction was performed using DFT method at B3LYP level of theory with 6-311G** basis sets. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactant, transition state (TS), and product were calculated. The considered rate constants and activation thermodynamic parameters were calculated. The results indicated the reaction is low dependent to the temperature. These calculations showed that the reaction proceeds through an asynchronous non concerted mechanism and functional group has a major effect on the reaction.

Keywords: Density functional theory, electrocyclization, kinetics, thermodynamics, transition states.