Исследование методами квантовой химии реакций метинового радикала с молекулами нитрилов

Abstract

In this work the reaction of acetonitrile with methine radical is considered. As a result of interaction linear and cyclic intermediates were obtained. For all structures optimal geometries, vibrational frequencies and potential energies were found at the level of functional theory. Energies at the density functional theory level using the hybrid B97xd/cc-pvtz density functional theory method. Within the framework of the RRKM theory, the following have been calculated relative yields and reaction rate constants.