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

Year 2020, Volume: 7 Issue: 1, 77 - 86, 15.02.2020

Shola Elıjah

https://doi.org/10.18596/jotcsa.527827

Cited By: 3

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.

Keywords

Keywords: Bimolecular, Copper (II) complex, kinetic, Transition state

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