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Title: Arylazoimidazole-W(0)-carbonyl complexes: Synthesis, characterization, electrochemistry, photophysical studies and correlation with DFT computed data
Authors: Datta, Papia
Sinha, Chittaranjan
Keywords: Coordination chemistry
DFT calculations
Issue Date: Sep-2009
Publisher: CSIR
IPC CodeInt. Cl.9 C07F11/00
Abstract: Reaction of W(CO)6 and 1-alkyl-2-(arylazo)imidazoles (RaaiR/) yields tetracarbonyl complexes of the composition, [W(CO)4(RaaiR/)]. The complexes have been characterized by different spectroscopic methods (FT-IR,UV-Vis, 1H-NMR and mass spectrometry). Electrochemistry of the complexes shows oxidation of tungsten, W(0) → W(+1) at potential 0.70-1.00 V. Geometry of representative complexes in each group of ligand optimized by DFT calculations, shows that the HOMO is composed of W (>60%) and CO (>30%) orbitals while LUMO is carrying only azoimidazole characteristics (>75%). [W(CO)4(1-methyl-2-(phenylazo)imidazoles)] shows lowest energy in the series. The complexes exhibit emission at room temperature, with [W(CO)4(1-alkyl-2-(naphthyl--azo)imidazole, -NaiR)] showing higher quantum yield ( = 0.50-0.63) than others.
Page(s): 1204-1211
ISSN: 0975-0975(Online); 0376-4710(Print)
Source:IJC-A Vol.48A(09) [September 2009]

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