[Ni(1,3-bis(2-mercaptophenylthio)-2-propanol(2-))] | 171018-38-5

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: [Ni(1,3-bis(2-mercaptophenylthio)-2-propanol(2-))]
• 英文别名: 2-[2-hydroxy-3-(2-sulfidophenyl)sulfanylpropyl]sulfanylbenzenethiolate;nickel(2+)
• CAS: 171018-38-5
• 化学式: C₁₅H₁₄NiOS₄
• 分子量: 397.23
• InChiKey: RVZJPQSWCURPDY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.74
• 重原子数：
  21.0
• 可旋转键数：
  0.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  Na2[Ni(1,2-benzenedithiolate(2-))2] 、 2,3-二溴-1-丙醇 以 甲醇 为溶剂， 以87%的产率得到[Ni(1,3-bis(2-mercaptophenylthio)-2-propanol(2-))]
  参考文献：
  名称：

  Transition metal complexes with sulfur ligands CXI. Skeletal rearrangement of 2,3-dibromo-1-propanol in the template alkylation of [Ni(‘S2C6H4’)]2− (. Syntheses of [M(‘S4-C3OH’)] complexes (M=NiII,PtII; )

  摘要：

  Template alkylation of Na-2[Ni('S2C6H4')(2)] With 2,3-dibromo-1-propanol yielded [Ni('S-4-C3OH')] (1) from which the free thiol 'S-4-C3OH'-H-2 (2) was obtained by hydrolysis with aqueous HCl. 2 contains a symmetrical C-3 bridge carrying the OH function at the central C atom, because the C skeleton of 2,3-dibromo-1-propanol rearranges in the course of the alkylation reaction. This was proved by independent synthesis of 2 from Na-2[Ni('S2C6H4')(2)] and 1,3-dibromo-2-propanol followed by hydrolysis of the resulting nickel complex, and the X-ray structure determination of [Pt('S-4-C3OH')]. THF (3 . THF) which is homologous to 1. (Crystal data of 3 . THF: monoclinic, P2(1)/c, a = 10.173(3), b = 12.585(4), c = 15.536(4) Angstrom, beta = 93.07(2)degrees, R/R(w) = 0.071/0.063.) The Pt centre of 3 . THF exhibits approximately square planar coordination with nearly equidistant bond lengths to the thioether and thiolate sulfur honors. The rearrangement of the C skeleton of 2,3-dibromo-1-propanol is traced back to the neighbouring-group effect of the OH function.

  DOI：

  10.1016/0020-1693(95)04673-w