diphenyl(phenylsulfanylmethyl)phosphane;gold(1+);trifluoromethanesulfonate | 263332-50-9

• 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: diphenyl(phenylsulfanylmethyl)phosphane;gold(1+);trifluoromethanesulfonate
• CAS: 263332-50-9
• 化学式: CF₃O₃S*C₃₈H₃₄AuP₂S₂
• 分子量: 962.804
• InChiKey: NBRBKHHNSLJVNY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  9.79
• 重原子数：
  51.0
• 可旋转键数：
  12.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  57.2
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  二(氰基苯)二氯化钯 、 diphenyl(phenylsulfanylmethyl)phosphane;gold(1+);trifluoromethanesulfonate 以 二氯甲烷 为溶剂， 以65%的产率得到dichloropalladium;diphenyl(phenylsulfanylmethyl)phosphane;gold(1+);trifluoromethanesulfonate
  参考文献：
  名称：

  Experimental and Theoretical Studies of the d⁸−d¹⁰ Interaction between Pd(II) and Au(I):  Bis(chloro[(phenylthiomethyl)diphenylphosphine]gold(I))−dichloropalladium(II) and Related Systems

  摘要：

  The reaction between thioether phosphine gold(I) precursors such as [AuCl(Ph2PCH2SPh)], 1, or [Au(Ph2PCH2-SPh)(2)]CF3SO3 and PdCl2(NCPh)(2) affords the new compounds [{AuCl(Ph2PCH2SPh)}(2)PdCl2], 2, and [AuPdCl2(Ph-2-PCH2SPh)(2)]CF3SO3, 3. The crystal structure of complex 2 has the sterically unhindered Pd(II) and Au(I) at a distance of 314 pm. Quasirelativistic pseudopotential calculations on [AuPdCl3(PH2CH2SH)(SH2)] models give short Au-Pd distances at the second-order Moller-Plesset (MP2) level and long Au-Pd distances at Hartree-Fock (HF) level. A detailed analysis of the Au-Pd interaction shows dominant dispersion, some ionic contributions, and no net charge transfer between the metals.

  DOI：

  10.1021/ic000420p