Crystal Structures, Thermal, Spectroscopic Properties and DFT/TD-DFT Based Investigation of [M(bba)2(phen)] (M = Cu and Zn, Bba = 2-Benzoylbenzoato, Phen = 1,10-Phenanthroline)

Abstract

The bis(2-benzoylbenzoato)(1,10-phenanthroline)metal(II) (M = Cu, Zn) complexes [Cu(bba)<inf>2</inf>(phen)] 1 and [Zn(bba)<inf>2</inf>(phen)] 2 have been prepared and characterized by elemental analyses, IR and electronic spectroscopy, and X-ray crystallography techniques. The electronic structure and spectroscopic features of the title complexes have been further investigated by means of DFT and TD-DFT approaches. The calculated spectra of 1 and 2 have been simulated in order to give a more qualitative description of the experimental spectra. The thermal behaviours of the title complexes have been studied by means of simultaneous TG, DTG and DTA methods in a static air atmosphere. Thermogravimetric (TG) analysis has shown that 1 and 2 are thermally stable (T<inf>decomp.</inf> > 227 °C). © 2011 Elsevier Ltd. All rights reserved.