[W(CD2CHD2)(η(5)-cyclopentadienyl)(CO)3] | 174018-88-3

• 英文名称: [W(CD2CHD2)(η(5)-cyclopentadienyl)(CO)3]
• CAS: 174018-88-3
• 化学式: C₁₀H₁₀O₃W
• 分子量: 366.006
• InChiKey: CRCZGAOPIZSRCT-XYNIFDBMSA-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：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  六羰基钨 、 溴乙烷-1,1,2,2-d4 、 环戊二烯 在 氢氧化钾 作用下， 以 乙二醇二甲醚 为溶剂， 生成 [W(CD2CHD2)(η(5)-cyclopentadienyl)(CO)3]
  参考文献：
  名称：

  Partial deuteriation studies, ethyl-group geometries and C–H bond properties in [MEt(cp)(CO)₂](M = Fe or Ru) and [MEt(cp)(CO)₃](M = Mo or W)(cp =η⁵-C₅H₅)

  摘要：

  Vibrational spectra have been obtained for the CH3CH2, CH3CD2, CD3CH2, CHD2CD2 and (for Fe and Mo) CHD2CHD isotopomers of [MEt(cp)(CO)(2)] (M = Fe or Ru) and [MEt(cp)(CO)(3)] (M = Mo or W) (cp = eta(5)-C5H5). The isolated CH stretching frequencies v(is)(CH), observed in the spectra of the CHD2CD2M isotopomers, show that the terminal methyl groups in all four compounds are significantly asymmetric. with one weak and two equivalent stronger C-H bonds [v(is)(CH) Mo, 2885. 2941;W, 2888, 2936; Fe, Ru. 2877, 2927 cm(-1)]. These differences in v(is)(CH) indicate differences of about 0.005 Angstrom in bond length, or 20 kJ mol(-1) in bond-dissociation energy, between the weaker and stronger C-H bonds in each methyl group. The effect of the metal atom substituents is to weaken all three beta-C-H bonds (relative to ethane), the gauche bonds by a relatively small amount but the trans bonds by as much as 25 kJ mol(-1). These bonds are amongst the weakest yet identified in non-agostic alkyltransition-metal compounds. The methylene (alpha-C-H) bonds are: also weakened relative to ethane, although to a lesser extent than the trans-beta-C-H bonds, and are weaker than the methyl C-H bonds in the corresponding methylmetal compounds. There is no evidence to suggest that the methylene C-H bonds are inequivalent, as appears to be the case in [TiEt(cp)Cl-2]. The ethyl groups occur in two conformations, C-s and C-1, but the methyl C-H bond properties are unaffected by the differences in orientation.

  DOI：

  10.1039/dt9950003963