A Theoretical Study on Cycloaddition of 2-Ethyny1-2, 3-Dihdrofurane and Phenyl Azide

Abstract

A theoretical study of the kinetics and mechanism of second-order intermolecular C.) cloadd it ion of 2-Ethyny1-<br />2,3-Dihydrofurane and Phenyl Azide was performed using DFT method at 101.111 le) cl of theory with 6-<br />31 PrEG(d,p) basis set at 298.15K. Equilibrium molecular geometries and harmonic ) ihrational frequencies of<br />the reactants, transition state, and product were calculated. The kinetic and thermod. mimic parameters of the<br />reaction were investigated. These calculations indicated that the reaction proceeds through a synchronous<br />concerted mechanism.