Density Functional Theory (DFT) approach for kinetic and thermodynamic study of reaction mechanism of copper (II) complex from 2-hydrazinyl-4,5-dihydro-1h-imidazole and anthracene-9-carbaldehyde

Abstract

Abstract: A computational approach was employed to study the reaction mechanism for the copper (II) complex from 2-hydrazinyl-4,5-dihydro-1H-imidazole and anthracene-9-carbaldehyde at DFT (B3LYP) theory level. The reaction mechanism was proposed and found to have five elementary steps which involve intermediate elementary step and three transition state. The reaction mechanisms are observed to have bimolecular and unimolecular steps which give rise to two-step reaction pathway. The bimolecular step appeared to be rate determining step with highest energy barrier (2925.75kJ/mol) at the third transition state (TS3). The geometrical variations in bond length of the intermediate and the transition states during the course of the reaction was also studies which signified that transformation has occurred from the initial state to final state of product formation. The rate equation and general rate law for the reaction pathways were also established. The kinetics study shows that the reaction mechanism for the formation of copper (II) complex follows pseudo-first order and second order reaction with high correlation while the thermodynamic study indicates that the overall reaction is non-spontaneous and endothermic.