Affiliation:
1. Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
Abstract
A theoretical study of the effect of substitution on the 1,3-dipolar cycloaddition of benzonitrile oxide was performed using the DFT method at the B3LYP level of theory using 6–311G(d,p) basis sets. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactants, transition state, and product were calculated. The corresponding rate constants and activation parameters were calculated. The results showed good agreement with experimental data. These calculations indicated that the reaction proceeds through an asynchronous mechanism.
Cited by
2 articles.
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