The first 3D malonate bridged copper [Cu(O2C-CH2-CO2H)2 • 2H2O]: Structure, properties and electronic structure

A new inorganic-organic compound [Cu(O2C-CH2-CO2H)(2)center dot 2H(2)O] ([Cumal]) was hydrothermally synthesized and characterized by IR spectroscopy, thermal analysis and single crystal X-ray diffraction. [Cumal] is the first three-dimensional compound existing in the system Cu(II)-malonic acid-H2O. Its framework is built up through carboxyl bridged copper where CuO6 octahedra are elongated with an almost D-4h symmetry (4+2) due to the Jahn-Teller effect. The magnetic properties were studied by measuring its magnetic susceptibility in the temperature range of 2-300 K indicating the existence of weak ferromagnetic interactions. The electronic structure of [Cumal] was calculated within the density functional theory (OFT) framework. Structural features are well reproduced using DFT structural optimizations and the optical spectra, calculated within the dielectric formalism, explain very well the light blue colour of the compound. It is shown that a GGA+U approach with a U-eff value of about 6 eV is necessary for a better correlation with the experiment. (C) 2011 Elsevier Inc. All rights reserved.