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

A computational approach was employed to study the reaction mechanism for thecopper(II) complex from 2-hydrazinyl-4,5-dihydro-1H-imidazole and anthracene-9-carbaldehyde atDFT (B3LYP) theory level. The reaction mechanism was proposed and found to have five elementarysteps which involve intermediate elementary step and three transition states. The reactionmechanisms are observed to have bimolecular and unimolecular steps which give rise to two-stepreaction pathway. The bimolecular step appeared to be rate determining step with highest energybarrier (2925.75 kJ/mol) at the third transition state (TS3). The geometrical variations in bond lengthof the intermediate and the transition states during the course of the reaction were also studiedwhich signified that transformation has occurred from the initial state to a final state of productformation. 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 followsthe pseudo-first order and second order reaction with high correlation, while the thermodynamic studyindicates that the overall reaction is non-spontaneous and endothermic.