3,5-Ditert-butyl-1,2,4-thiadiphosphole;dichloroplatinum;triethylphosphane | 273205-08-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 3,5-Ditert-butyl-1,2,4-thiadiphosphole;dichloroplatinum;triethylphosphane
• CAS: 273205-08-6
• 化学式: C₁₆H₃₃Cl₂P₃PtS
• 分子量: 616.411
• InChiKey: HCKUXWJFAWOWEM-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  9.41
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  di-μ-chloro-bis[chloro(triethylphosphine)platinum(II)] 、 3,5-di-tert-butyl-1-thia-2,4-diphosphole 以 四氢呋喃 为溶剂， 生成 3,5-Ditert-butyl-1,2,4-thiadiphosphole;dichloroplatinum;triethylphosphane 、 3,5-Ditert-butyl-1,2,4-thiadiphosphole;dichloroplatinum;triethylphosphane
  参考文献：
  名称：

  Syntheses and Theoretical and Mechanistic Aspects of 1-Thia-2,4- and 1-Thia-3,4-diphosphole Formed from CS₂ and ^tBuCP and Crystal and Molecular Structure of the First 1-Thia-3,4-diphosphole Complex:  cis-[{PtCl₂(PEt₃)}₂(P₂SC₂^tBu₂)]

  摘要：

  The reaction of (BuCP)-Bu-1 with CS2 (or its ylide type complexes such as R3PCS2 (R = Et, Ph, cyclohexyl), (C5H10N)(2)CCS2, or (C4H8NO)(2)CCS2) gives a mixture of 3,5-di-tert-butyl-1-thia-2,4-diphosphole and 2,5-di-tert-butyl-1-thia-3,4-diphosphole, which were characterized by NMR spectroscopy. The latter was also characterized by the single-crystal X-ray structure determination of its bis(platinum(II)) complex [(PtCl2PEt3)(2)(mu-(P2SC2Bu2)-Bu-t)] This is the first structural characterization of a 1-thia-3,4-diphosphole ring. The mechanism of these reactions was explored by B3LTP/6-311+G** level quantum chemical calculations. The reaction pathway involves a phosphadithiolediylcarbene and its diphosphatetrathiafulvalene dimer as intermediates. Several other possible reaction pathways were ruled out.

  DOI：

  10.1021/ja992325p