Synthesis, X-ray structural characterization, and DFT calculations of binuclear mixed-ligand copper(II) complexes containing diamine, acetate and methacrylate ligands

Abstract

The dinuclear Cu(II) complexes [Cu(en)(MAA)(µ-CH₃COO)]₂ (1) and [Cu(pn)(MAA)(µ-CH₃COO)]₂ (2) where MAA, en and pn are methacrylate, ethylendiamine and 1,3-propylendiamine, respectively, have been synthesized and characterized by elemental analysis, FT-IR and UV-Vis spectroscopy. The structures of the complexes have been determined by single-crystal X-ray diffraction analyses. In the dinuclear complexes 1 and 2 the two copper centers are five-coordinated and exhibit distorted square pyramidal geometries. The theoretical geometries of the studied compounds have been calculated by means of density functional theory (DFT) at the B3LYP/6-311+G(d,p)/LanL2DZ level considering effective core potential (ECP).