| 193684-33-2

• CAS: 193684-33-2
• 化学式: C₅₃H₆₆I₂P₄Pd₄S₂
• 分子量: 1570.62
• InChiKey: TWZFXFKREVLHOF-UHFFFAOYSA-L

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：

  、 三苯基膦 以 甲苯 为溶剂， 以99%的产率得到
  参考文献：
  名称：

  Synthesis and Structure of Pd₄(μ-P^tBu₂)₂(μ-CS₂)(PPh₃)₂I₂, a Neutral Palladium(I) Derivative with a Hexacoordinate Carbon and a CS₂ Molecule Bridging Four Palladium Centers

  摘要：

  The dinuclear CS2 complex [Pd-2(mu-(PBu2)-Bu-t)(mu,eta(2):eta(2)-CS2)(PPh3)(2)]BF4, (2)BF4, reacts with Me4NI to yield the neutral tetranuclear Pd(I) derivative Pd-4(mu-(PBu2)-Bu-t)(2)(mu(4)-CS2)(PPh3)(2)I-2 (4), which has been characterized by single-crystal X-ray diffraction. Its unusual molecular structure with a formally hexacoordinate carbon atom, as well as that of (2)(+) with a planar tetracoordinate carbon can be explained on the basis of fragment MO considerations and EHMO model calculations. The reaction proceeds stepwise, with the relatively fast substitution of CS2 by the iodide ion giving the intermediate complex Pd-2(mu-(PBu2)-Bu-t)(mu-I)(PPh3)(2) (3). The latter further reacts slowly with free CS2 to give complex 4 and free PPh3. Complex 3 was also prepared and isolated pure by reacting [Pd-2(mu-(PBu2)-Bu-t)(PPh3)(3)]BF4 with Me4NI.

  DOI：

  10.1021/ja970262+
• 作为产物：
  描述：

  [Pd2(μ-PBu(t)2)(PPh3)3]BF4 以 丙酮 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Structure of Pd₄(μ-P^tBu₂)₂(μ-CS₂)(PPh₃)₂I₂, a Neutral Palladium(I) Derivative with a Hexacoordinate Carbon and a CS₂ Molecule Bridging Four Palladium Centers

  摘要：

  The dinuclear CS2 complex [Pd-2(mu-(PBu2)-Bu-t)(mu,eta(2):eta(2)-CS2)(PPh3)(2)]BF4, (2)BF4, reacts with Me4NI to yield the neutral tetranuclear Pd(I) derivative Pd-4(mu-(PBu2)-Bu-t)(2)(mu(4)-CS2)(PPh3)(2)I-2 (4), which has been characterized by single-crystal X-ray diffraction. Its unusual molecular structure with a formally hexacoordinate carbon atom, as well as that of (2)(+) with a planar tetracoordinate carbon can be explained on the basis of fragment MO considerations and EHMO model calculations. The reaction proceeds stepwise, with the relatively fast substitution of CS2 by the iodide ion giving the intermediate complex Pd-2(mu-(PBu2)-Bu-t)(mu-I)(PPh3)(2) (3). The latter further reacts slowly with free CS2 to give complex 4 and free PPh3. Complex 3 was also prepared and isolated pure by reacting [Pd-2(mu-(PBu2)-Bu-t)(PPh3)(3)]BF4 with Me4NI.

  DOI：

  10.1021/ja970262+