The Cu-O strength of Copper (II) X-benzoylacetonate, X=Cland F; by DFT calculations

Abstract

The metal complexes of β-diketons have been used as heterogeneous catalysts. In this work we studied the effect of Cl and F atoms in the para positionof benzoylacetone,as ligand,on theCu-O strength of the titled molecules, Cu(XBA)2, by DFT and AIM calculations at B3LYP/6-311G* level of theory. According to our calculations, two stable configurations with neglible energy differences, cis and trans(Fig.1), are possible for the above molecules.The different parameters related to M-O strength of mentioned molecules and bis(benzoylacetonato)copper(II), Cu(BA)2 are compared in theTable1. According to this Table no significant difference betweenCu-O strength in the Cu(X-BA)2 and Cu(BA)2 was observed.