Title:A Theoretical Study of Substitution Effect on an Electrocyclization Reaction
Volume: 16
Issue: 5
Author(s): Mohammad Reza Zardoost and Seyyed Amir Siadati
Affiliation:
Keywords:
Density functional theory, electrocyclization, kinetics, thermodynamics, transition states.
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.