Abstract
A theoretical study of the kinetics and mechanism of the reaction between benzonitrile oxide and N-ethylmaleimide was performed using the DFT method at the B3LYP level of theory with the 6-311++G(d,p) basis set at 298.15 K. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactants, transition state and product were calculated. The effect of solvent on the kinetic and thermodynamic parameters of the reaction was investigated. The calculated rate constants and activation thermodynamics parameters indicated very good agreement with experimental results, especially in water. These calculations indicated that the reaction proceeds through a synchronous concerted mechanism.
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