(trifluorophosphane)pentacarbonyltungsten | 18461-47-7

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属盐
• 英文名称: (trifluorophosphane)pentacarbonyltungsten
• 英文别名: carbon monoxide;trifluorophosphane;tungsten
• CAS: 18461-47-7
• 化学式: C₅F₃O₅PW
• 分子量: 411.871
• InChiKey: UJJYQPFRCLFPQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
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• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  tungsten pentacarbonyl tetrahydrofuran 在 PF₃ 作用下， 以 四氢呋喃 为溶剂， 生成 (trifluorophosphane)pentacarbonyltungsten
  参考文献：
  名称：

  M（CO）5PX3（M = Cr，Mo，W和X = F，Cl，Br）的紫外光电子（He I和He II）研究

  摘要：

  摘要给出了配合物M（CO）5PX3（M = Cr，Mo，W; X = F，Cl，Br）的He I和He II光谱。该分配基于与单独的PX3和M（CO）6分子的光谱的比较，这些光谱涉及谱带的位置以及从He I到He II的强度差。可以得出有关配合物中σ键和π键以及金属上电荷的结论。可以证明电离势与红外频率之间的相关性。

  DOI：

  10.1016/s0020-1693(00)87445-9

文献信息

• Strauss, Steven H.; Abney, Kent D., Inorganic Chemistry, 1984, vol. 23, # 5, p. 515 - 516
  作者：Strauss, Steven H.、Abney, Kent D.

  DOI：——

  日期：——
• Nature of the Metal−Ligand Bond in M(CO)₅PX₃ Complexes (M = Cr, Mo, W; X = H, Me, F, Cl):  Synthesis, Molecular Structure, and Quantum-Chemical Calculations
  作者：Gernot Frenking、Karin Wichmann、Nikolaus Fröhlich、Joseph Grobe、Winfried Golla、Duc Le Van、Bernt Krebs、Mechtild Läge

  DOI：10.1021/om020311d

  日期：2002.7.1

  The syntheses of the phosphane complexes M(CO)(5)PH3 (M = MO, W), W(CO)(5)PD3, and W(CO)(5)PF3 and the results of X-ray structure analyses of W(CO)(5)PH3 and Mo(CO)(5)PCl3 are reported. Quantum-chemical DFT calculations of the geometries and M-P bond dissociation energies of M(CO)(5)PX3 (M = Cr, Mo, W; X = H, Me, F, Cl) have been carried out. There is no correlation between the bond lengths and bond dissociation energies of the M-P bonds. The PMe3 ligand forms the strongest and the longest M-P bonds of the phosphane ligands. The analysis of M-PX3 bonds shows that PCl3 is a poorer sigma donor and a stronger pi(P) acceptor than the other phosphanes. The energy decomposition analysis indicates that the M-P bonds of the PH3 and PMe3 complexes have a higher electrostatic than covalent character. The electrostatic contribution is between 56 and 66% of the total attractive interactions. The orbital interactions in the M-PH3 and M-PMe3 bonds have more sigma character (65-75%) than T character (25-35%). The M-P bonds of the halophosphane complexes M(CO)(5)PF3 and M(CO)(5)PCl3 are nearly half covalent and half electrostatic. The pi bonding contributes similar to50% to the total orbital interaction.