Structure, spectroscopy, and theory calculations of mononuclear mixed-ligand copper(II) complex with malonate and 2-propylimidazole, [Cu(mal)(PIM)2(H2O)]

A mononuclear copper(II) complex, [Cu(mal)(PIM)(2)(H2O)] (1) [mal = malonate dianion, PIM = 2-propylimidazole] has been synthesized and characterized by elemental analysis, IR, UV-Vis, TG-DTA, and single crystal X-ray diffraction. The center Cu(II) atom in the complex has a distorted square-pyramidal geometry, being coordinated by two nitrogen atoms and three oxygen atoms. Density Functional Theory (DFF) with the B3LYP method and time-dependent OFT calculations were performed to provide insight into the structural, electronic, and electronic spectroscopic properties of the complex 1, and the UV-Vis spectrum of the title compound has been discussed on this basis. All the absorption bands in UV-Vis spectrum are mostly pi/(P, sigma) -> d(x2-y2) ligand-to-metal charge transfer (LMCT) transition, together with partial d -> d ligand field (LF) transition. (C) 2010 Elsevier B.V. All rights reserved.