Synthesis and crystal structures of (pyH)₂[Mo₂O₄F₆] and (pipH₂)[Mo₂O₄F₆]; vibrational band assignment for [Mo₂O₄F₆]^{2鈭?/sup> anion}

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• 作者：Gleb Veryasov ; Dmitry Morozov ; Evgeny Goreshnik ; Adolf Jesih
• 关键词：Molybdenum coordination compounds ; Oxyfluorides ; DFT calculations ; Raman spectroscopy ; X-ray diffraction
• 刊名：Journal of Fluorine Chemistry
• 出版年：December, 2013
• 年：2013
• 卷：156
• 期：Complete
• 页码：240-245
• 全文大小：908 K

文摘

The two closely related compounds (pyH)₂[Mo₂O₄F₆] and (pipH₂)[Mo₂O₄F₆], (Py = pyridine, pip = piperazine), were synthesized by the reaction of MoBr₃Py₃ and [Mo(CO)₅]₂pip with anhydrous HF in a FEP (fluorinated ethylene propylene) reaction vessel. The presence of traces of water resulted in the formation of oxyfluorides. (pyH)₂[Mo₂O₄F₆] and (pipH₂)[Mo₂O₄F₆] were characterized by X-ray diffraction and Raman spectroscopy. Geometry of the anion [Mo₂O₄F₆]^{2鈭?/sup> was optimized using DFT/B3LYP with cc-PVDZ basis set and the interpretation of the measured Raman spectra was offered based on normal modes of calculated spectrum.}