2-diphenylphosphanylethyl(diphenyl)phosphane;nickel(2+);(Z)-1-quinoxalin-4-ium-2-ylethene-1,2-dithiolate;tetrafluoroborate | 189106-29-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 2-diphenylphosphanylethyl(diphenyl)phosphane;nickel(2+);(Z)-1-quinoxalin-4-ium-2-ylethene-1,2-dithiolate;tetrafluoroborate
• CAS: 189106-29-4
• 化学式: BF₄*C₃₆H₃₀N₂NiP₂S₂*H
• 分子量: 763.23
• InChiKey: PKQWINCWAIWRMD-JNRGIHMHSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  7.99
• 重原子数：
  48
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  29
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  四氟硼酸-二乙醚络合物 、 以 二氯甲烷 为溶剂， 生成 2-diphenylphosphanylethyl(diphenyl)phosphane;nickel(2+);(Z)-1-quinoxalin-4-ium-2-ylethene-1,2-dithiolate;tetrafluoroborate
  参考文献：
  名称：

  Synthesis and Properties of Heterocyclic Substituted 1,2-Enedithiolates of Nickel, Palladium, and Platinum

  摘要：

  A convenient new synthetic route to metallo-1,2-enedithiolates was applied to the synthesis of (dppe)M{S2C2-(heterocycle)(H)}; dppe 1,2-bis(diphenyldiphosphino)ethane, hi Ni, Pd, and Pt, and heterocycle = 2-quinoxaline, 2-, 3-, and 4-pyridine, and 2-pyrazine. These complexes were prepared from the corresponding bis(hydrosulfido) complexes (dppe)M(SH)(2) and the alpha-bromo ketones, heterocycle-C(O)CH2Br. Zn the solid state, (dppe)Ni{S2C2(2-pyrazine)(H)} is a slightly distorted square plane with a planar five-membered metallo-1,2-enedithiolate ring. The metallo-l,2-dithiolate is approximate to 6 degrees from being coplanar with the pyrazine ring, These complexes all have a UV-visible band assignable to an intraligand transition (ILCT) that is best described as a 1,2-enedithiolate pi-->heterocycle pi* charge transfer transition. The energy of the ILCT transition tracks with the reduction potential of the appended aromatic heterocycle. The pK(a) of the protonated complexes is 1-3 units higher than that of the parent heterocycle, independent of the metal, and consistent with resonance stabilization of the protonated heterocycle by the 1,2-enedithiolate ligand.

  DOI：

  10.1021/ic970194s