Abstract
Molybdenum sulfide tetrafluoride was synthesized from MoF(6) and S(Si(CH(3))(3))(2) in CFCl(3) at low temperature and was fully characterized by Raman, infrared, and (19)F NMR spectroscopy and by X-ray crystallography. The crystal structure revealed that MoSF(4) forms infinite fluorine-bridged chains. Quantum-chemical calculations using B3LYP and PBE1PBE methods were used to calculate the gas-phase geometry and vibrational frequencies of monomeric MoSF(4) and (MoSF(4))(3)F(-). The vibrational frequencies of (MoSF(4))(3)F(-) have been used in the assignment of the vibrational spectra of solid MoSF(4). Natural bond order analyses were carried out for monomeric MoSF(4) and, for comparison, for WSF(4).
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