(phosphane)pentacarbonylmolybdenum | 23807-47-8

• 英文名称: (phosphane)pentacarbonylmolybdenum
• CAS: 23807-47-8
• 化学式: C₅H₃MoO₅P
• 分子量: 269.99
• InChiKey: LBDQXNOYMOSBHF-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：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  dicobalt octacarbonyl 、 (phosphane)pentacarbonylmolybdenum 以 苯 为溶剂， 以9%的产率得到pentacarbonyl[μ3-phosphidotris-(tricarbonylcobalt)(3Co-Co)]molybdenum
  参考文献：
  名称：

  De, Rajib Lal; Vahrenkamp, Heinrich, Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1985, vol. 40, # 10, p. 1250 - 1257

  摘要：

  DOI：
• 作为产物：
  描述：

  carbon monoxide;molybdenum;trichlorophosphane 、 三正丁基氢锡 以 正戊烷 为溶剂， 以49%的产率得到(phosphane)pentacarbonylmolybdenum
  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