A theoretical study of 1,3-dipolar cycloaddition of BNO with Acryl-nitrile

A theoretical study of the kinetics and mechanism of Cycloaddition of Benzonitrile oxide, BNO with Acryl Nitrile in different solvents was performed using DFT methods at B3LYP level of theory using 6-311++G(d,p) basis sets at 298.15 K. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactants, transition state and product were calculated. Effect of solvent dielectric on the kinetic parameters of 1,3-Dipolar cycloaddition, between BNO and Acryl nitrile was studied. The calculated rate constants and activation thermodynamic parameters showed good agreement with experimental results. These calculations showed that the reaction proceeds through a synchronous concerted mechanism.