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

Abstract One new dinuclear multioxomolybdenum(VI) complex containing long Mo O bands with imidazole, [Mo 2 O 6 (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 A 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 (P terminal-oxo  →  d Mo ).