(d3-phosphane)pentacarbonyltungsten | 444988-53-8

• 英文名称: (d3-phosphane)pentacarbonyltungsten
• CAS: 444988-53-8
• 化学式: C₅H₃O₅PW
• 分子量: 360.876
• InChiKey: KELSPJXXTYXBAV-JEGQPEFRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 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：

  ((chloro)3phosphane)(W)pentacarbonyl 、 trimethylstannane-d1 以 正戊烷 为溶剂， 以99%的产率得到(d3-phosphane)pentacarbonyltungsten
  参考文献：
  名称：

  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

  摘要：

  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.

  DOI：

  10.1021/om020311d