Sn{(SC₆H₄-2-PⁱPr₂)-κ²-S,P}₂ | 1449605-30-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 金属杂环化合物
• 英文名称: Sn{(SC₆H₄-2-PⁱPr₂)-κ²-S,P}₂
• 英文别名: 2-di(propan-2-yl)phosphanylbenzenethiolate;tin(2+)
• CAS: 1449605-30-4
• 化学式: C₂₄H₃₆P₂S₂Sn
• 分子量: 569.339
• InChiKey: PLPIAGJOZLELOM-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  6.65
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  2
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  氯二异丙基膦 在 正丁基锂 、 四甲基乙二胺 、 三乙胺 作用下， 以 甲醇 、 环己烷 为溶剂， 反应 15.0h， 生成 Sn{(SC₆H₄-2-PⁱPr₂)-κ²-S,P}₂
  参考文献：
  名称：

  Metal Complexes (M = Zn, Sn, and Pb) of 2-Phosphinobenzenethiolates: Insights into Ligand Folding and Hemilability

  摘要：

  The divalent metal complexes M-II{(SC6H4-2-PR2)-kappa S-2,P}(2) (3-7, and 9-11) (M= Zn, Sn, or Pb; R = Pr-i, Bu-t, or. Ph); the Sn(W) complexes :Sn{(SC6H4-2-PR2)-kappa(2)-S,P}Ph2Cl (12 and 13) (R = Pr-i and Bu-t), and the ionic Sn(IV) complexes [Sn{(SC6H4-2-PR2)-kappa(2)-S,P}Ph-2[BPh4] (14 and 15) (R = Pr-i and Bu-t) have been prepared and characterized by multinuclear NMR spectroscopy and single. crystal X.-ray diffraction when suitable crystals were afforded The Sn(II) and Pb(II) complexes with R = Ph, Pr-i, or Bu-t (5, 6, 9, and 10) demonstrated ligand "folding" hinging on the P,S vector-a behavior driven by the repulsions of the metal/phosphorus and:metal/sulfur lone Pairs and increased M-S sigma bonding strength. This phenomenon Was examined by density functional theory (DFT) calculations for the compounds in both folded and unfolded states. The Sn(IV) compound 13 (R = Bu-t) crystallized with the phosphine in an axial position of the pseudotrigonal bipyramidal complex and also exhibited hemilability in the Sn P dative bond, while compound 12 (R = Pr-i), interestingly, crystallized with phosphine in an equatorial position and did not show hemilability. Finally, the crystal structure of 15 (R = Bu-t) revealed the presence of an uncommon, 4-coordinate, stable Sn(IV) cation.

  DOI：

  10.1021/ic400990n