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)2(phen)] 1 and [Zn(bba)2(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 decomp . >227°C). [Copyright &y& Elsevier]