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)

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 (Tdecomp. > 227 °C).

Graphical abstractBis(2-benzoylbenzoato)(1,10-phenanthroline)metal(II) (M = Cu, Zn) complexes of the formulae [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 complexes were further investigated by means of DFT and TD-DFT approaches.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The novel Cu(II) and Zn(II) complexes containing 2-benzoylbenzoato (bba) and 1,10-phenanthroline have been synthesized. ► The [Cu(bba)2(phen)] complex presents a distorted square–pyramidal geometry while its stoichiometric analogue [Zn(bba)2(phen)] presents a distorted tetrahedral geometry. ► The optimized structure of [Zn(bba)2(phen)] is more consistent with the experimental geometry than that of [Cu(bba)2(phen)].