Structural Characterization of [Zn(O2CAr4F-Ph)(2)(TAD)] and Determination of Its Stable Conformation by DFT Calculations

Abstract

In the titled complex, [Zn(C19H11O2F2)(2)(C8H22N4)]center dot 0.5CH(2)Cl(2), the Zn2+ cation, with two axial carboxylate ligands, is located in a hexacoordinate ZnO2N4 environment. Two strong intra-molecular hydrogen-bonding interactions (C=O center dot center dot center dot H-N) between the carboxylate ligand and amine are observed, in addition to two weak intra-molecular interactions among the aromatic C-H moieties and oxygen atoms of the carboxylate ligand. An inter-molecular interaction is also detected between the aromatic C-H of the carboxylate ligand and the fluoro atom of the other carboxylate ligand. According to B3LYP/LANL2DZ calculations, the energy minimum of the title complex is achieved when the planes of the OCO moieties of the axial carboxylates are perpendicular, as observed in the crystal structure.