Synthesis, crystal structure, DFT and spectroscopic studies of mononuclear chromium(III) complex with bidentate ligand

The mononuclear neutral Cr(III) complex, [Cr(L)(3)] (1) (where LH = 4-methyl-2,6-dibenzoylphenol (mdbpH)) has been synthesized and characterized by elemental analysis, conductivity measurement, mass spectrometry. IR, electronic and ESR spectroscopy, cyclic voltammetry and X-ray crystallography. Crystal structure determination reveals that 1 comprises three monoanionic bidentate ligands (2,6-PhCO)(2)(4-Me) C6H2O- coordinating through phenolic O and benzoyl O atoms to give a mer-CrO3O3 octahedral configuration. The optimized geometry and the electronic transitions of the complex were calculated using methods based on the density functional theory. The ESR spectra indicate a weak tetragonal distortion. The redox behavior was studied by cyclic voltammetry and was compared with that observed for the free ligand. (c) 2012 Elsevier Ltd. All rights reserved.