Synthesis, X-ray structure, spectroscopic properties, and theoretical investigations of dinuclear imidazole molybdenum(VI) complex with long Modouble bond; length as m-dashO bands

One new dinuclear multioxomolybdenum(VI) complex containing long Modouble bond; length as m-dashO 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 Modouble bond; length as m-dashO bonds in 1 (ca. 0.15 Å longer than documents previously) are analysed by orbital structure analysis. The electronic origins of the optical transitions are also mainly related to the Modouble bond; length as m-dashO groups with ligand-to-metal charge transfer (LMCT) nature (Pterminal-oxo → dMo).