| 136655-40-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 136655-40-8
• 化学式: C₂₆H₂₂P₂
• 分子量: 396.408
• InChiKey: WRTRDJYCCYIRCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.72
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  顺-1,2-双(二苯基膦)乙烯 以 二氯甲烷 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Radical cations of bis(diphenylphosphino) derivatives (Ph2P-R-PPh2): the formation of localized, cyclic, and dimeric configurations; an ESR and quantum chemical study

  摘要：

  A matrix ESR study on radiogenic radical cations of Ph2P-R-PPh2 derivatives with various linkers (R) is presented. The experiments show that in a frozen dichloromethane solution the radical cations can adopt localized (Ph2PR+), cyclic (Ph2 activated P-R-PPh2.+), and dimeric (Ph2R-PRPh2+) configurations, depending on the nature of the linker. The cyclic and dimeric products are formed in the reaction of a localized cation with a second free-electron pair, resulting in an intra- or intermolecular three-electron P-P sigma* bond, respectively. The formation of the cyclic structure, with a strongly bent P-P sigma* bond, requires a specific proximate position of the two phosphine moieties in the precursor molecule. The mutual orientation of the two free-electron pairs of the precursors is assessed by NMR via the (n)J(PP) spin-spin coupling constant. Ab initio UHF quantum chemical calculations at the 3-21G*/SCF level support the assignments.

  DOI：

  10.1021/j100176a042