{Ptms2I4} | 16893-29-1

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: {Ptms2I4}
• 英文别名: methylsulfanylmethane;platinum(4+);tetraiodide
• CAS: 16893-29-1
• 化学式: C₄H₁₂I₄PtS₂
• 分子量: 826.969
• InChiKey: HURUEUCOXYLIJE-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -10.03
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  50.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  trans-[PtI2(dimethyl sulfide)2] 以 further solvent(s) 为溶剂， 生成 {Ptms2I4}
  参考文献：
  名称：

  cis–transIsomers of PtX₄L₂(X= halogen andL= neutral ligand):trans-bis(dimethyl sulfide)tetraiodidoplatinum(IV)

  摘要：

  The octahedral title complex, [PtI4(C2H6S)(2)] or trans-PtI4(dms)(2) (dms is dimethyl sulfide), crystallizes in the monoclinic space group P2(1)/n (Z = 2), with molecular symmetry C-i, which is the most frequently occurring point group for trans-PtX4L2 {56%, 28 structures in the Cambridge Structural Database (CSD) [Allen (2002). Acta Cryst. B58, 380-388]}, followed by C-1 (22%, 11 structures). The complexes form a puckered pseudo-hexagonal layer in the (101) plane, and the layers are stacked with an interplanar distance of 7.10 angstrom. Density functional theory (DFT) calculations on an isolated complex with the observed parameters as a starting structure converged to C-2h. Constraints to Ci on the observed geometry give 3-4 kJ mol(-1) higher energy compared with C-2h. DFT calculations on [PtCl4(PzH)(2)] (PzH is pyrazole), reported in the CSD in both the cis and trans forms, show an energy difference of 21 kJ mol(-1) in favour of the trans complex. A CSD search for PtX4L2-type complexes, where X is a halogen and L is a ligand with a donor atom from group 14, 15 or 16, indicated a preferred trans geometrical arrangement, with a total fraction of 68%. The dominating crystal packing operators for the trans complexes are an inversion centre combined with a screw axis/glide plane (48%), followed by an inversion centre alone (28%).

  DOI：

  10.1107/s0108270107060799

文献信息

• Enebuske, C., Acta Universitatis Lundensis, Sectio 2: Medica, Mathematica, Scientiae Rerum Naturalium, 1886, vol. 22, # 2, p. 1 - 39
  作者：Enebuske, C.

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• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Pt: MVol.D, 269, page 588 - 590
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• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Pt: MVol.D, 136, page 304 - 307
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