Influence of non-bridging donor atoms on the value of exchange interaction in binuclear CuII complexes with bis-hydrazones based on 2,6-diformylphenol

Abstract

The quantum chemical simulation of exchange interaction according to the broken symmetry approach was performed for a series of binuclear Cu^II complexes containing the asymmetric exchange moiety based on bis-hydrazones of 2,6-diformylphenol. The calculated values were compared between themselves and with the experimental values of the exchange parameter 2J for the binuclear copper(II) complexes with bis-hydrazones based on 2,6-diformylphenol in order to reveal the influence pattern of the nature of nonbridging donor atoms X (O, N, S, and Se) onto the exchange interaction. The strength of exchange interaction of the antiferromagnetic type depends significantly on the nature of nonbridging donor atoms, increasing in the series of X = O, NH, S, and Se.