Synthesis, X-ray structure, spectroscopic properties, and theoretical investigations of dinuclear imidazole molybdenum(VI) complex with long Mo=O bands

One new dinuclear multioxomolybdenum(VI) complex containing long Mo = O bands with imidazole, [Mo2O6(imi)(4)] (1) (imi = imidazole), has been prepared and characterized, and the geometric structure, electronic structure and spectroscopic properties, investigated experimentally and theoretically. The rarely observed long Mo = O bonds in 1 (ca. 0.15 angstrom longer than documents previously) are analysed by orbital structure analysis. The electronic origins of the optical transitions are also mainly related to the Mo = O groups with ligand-to-metal charge transfer (LMCT) nature (Pterminal-oxo -> d(Mo)). (C) 2009 Elsevier B.V. All rights reserved.