STUDIUL TEORETIC AL DESCOMPUNERII PEROXIDULUI DE HIDROGEN CU COMPLECŞI DINUCLEARI AI MANGANULUI

Ion ARSENE Institutul de Chimie al AŞM

Abstract

THEORETICAL STUDY OF HYDROGEN PEROXIDE DECOMPOSITION BY DINUCLEAR MANGANESE COMPLEXES

Dinuclear manganese based enzymes engage in processes as diverse as hydrogen peroxide disproportionation and α-amino acidhydrolysis. N,N’-bis(2-pyridylmethyl)-ethylamine dimanganese complexes manifest a high catalytic activity in the hydrogen peroxide decomposition in two stages. In this work the results of DFT calculations on two complexes, [(L)2(Mn(III))2(CH3CO2)2(OH)2]2+ and [(L)2(Mn(IV))2(CH3CO2)2(O)2]2+, involved in steps (I) and (II), different values of the total spin are reported. According to these calculations it results that both systems with high-spin electronic terms have lowest energy. The general energy gain calculated in this processes is -46.56 kcal/mol and this fact confirms the feasibility of this reaction. Keywords: modeling, DFT, mechanism, hydrogen peroxide, catalase, dinuclear complexes, transition states.