β-Mo2Cl4((C6H5)2PCH2CH2P(C6H5)2)2 | 64508-32-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: β-Mo2Cl4((C6H5)2PCH2CH2P(C6H5)2)2
• 英文别名: β-Mo2Cl4(dppe)2；C52H48Cl4Mo2P4, β
• CAS: 64508-32-3；64490-77-3
• 化学式: C₅₂H₄₈Cl₄Mo₂P₄
• 分子量: 1130.54
• InChiKey: PNYAQWMPVWWACO-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  13.26
• 重原子数：
  62.0
• 可旋转键数：
  8.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  β-Mo2Cl4((C6H5)2PCH2CH2P(C6H5)2)2 、 氯 以 二氯甲烷 为溶剂， 以91%的产率得到
  参考文献：
  名称：

  Agaskar; Cotton; Dunbar, Inorganic Chemistry, 1987, vol. 26, # 24, p. 4051 - 4057

  摘要：

  DOI：
• 作为产物：
  描述：

  1,2-双(二苯基膦)乙烷 以 甲醇 、 二氯甲烷 为溶剂， 生成 β-Mo2Cl4((C6H5)2PCH2CH2P(C6H5)2)2
  参考文献：
  名称：

  Solid-state studies of α- and β-[Mo2Cl4(dppe)2]—kinetics of the α → β isomerization reaction and solid-state 31P and 13C NMR spectra

  摘要：

  We have investigated the reaction in which the chelated (alpha) form of [Mo2Cl4 (dppe)2] isomerizes to the bridged (beta) form in the solid state. The kinetic parameters for the solid-state reaction (E(a) = 335+/-30 kJ mol-1, DELTAS(double dagger) = 340+/-30 J K-1) are substantially different from those measured for the isomerization in solution (E(a) = 121+/-5 kJ mol-1. DELTAS(double dagger) = 16.2+/-0.8 J K-1). The P-31 and C-13 solid-state NMR spectra of the two isomers are presented and discussed. Of particular note is the P-31 NMR spectrum of the beta-isomer which is broad at room temperature and sharpens markedly on cooling. This temperature dependence is interpreted as being due to paramagnetism caused by the presence of the low-lying 3deltadelta* state, which has significant population at room temperature.

  DOI：

  10.1016/s0277-5387(00)83574-3

文献信息

• Green, Malcolm L. H.; Parkin, Gerard; Bashkin, Jim, Journal of the Chemical Society, Dalton Transactions, 1982, p. 2519 - 2526
  作者：Green, Malcolm L. H.、Parkin, Gerard、Bashkin, Jim、Fail, John、Prout, Keith

  DOI：——

  日期：——
• Phosphonium salts of chloromolybdate anions
  作者：A. Herbowski、J.M. Sobczak、J.J. Ziółkowski

  DOI：10.1016/s0277-5387(00)84940-2

  日期：1986.1
• Agaskar, Pradyot A.; Cotton, F. Albert, Inorganic Chemistry, 1984, vol. 23, # 21, p. 3383 - 3387
  作者：Agaskar, Pradyot A.、Cotton, F. Albert

  DOI：——

  日期：——
• Fraser, Iain F.; McVitie, Andrew; Peacock, Robert D., Journal of Chemical Research - Part S
  作者：Fraser, Iain F.、McVitie, Andrew、Peacock, Robert D.

  DOI：——

  日期：——
• Cole, Nancy F.; Derringer, Daniel R.; Fiore, Elizabeth A., Inorganic Chemistry, 1985, vol. 24, # 13, p. 1978 - 1982
  作者：Cole, Nancy F.、Derringer, Daniel R.、Fiore, Elizabeth A.、Knoechel, Donald J.、Schmitt, Rebecca K.、Smith, Thomas J.

  DOI：——

  日期：——