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)

ÇAĞLAR S., Demir S., HEREN Z., Buyukgungor O.

POLYHEDRON, vol.30, no.8, pp.1389-1395, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 30 Issue: 8
  • Publication Date: 2011
  • Doi Number: 10.1016/j.poly.2011.02.050
  • Journal Name: POLYHEDRON
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1389-1395
  • Keywords: 2-Benzoylbenzoic acid, Copper(II) complex, Zinc(II) complex, Crystal structure, DFT studies, COMPLEXES, DESIGN, COPPER(II), ZINC(II), LIGANDS, PHEN
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The bis(2-benzoylbenzoato)(1,10-phenanthroline)rnetal(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 degrees C). (C) 2011 Elsevier Ltd. All rights reserved.