bis(triphenylphosphine)-2-methylphenyldithiocarbimatenickel(II) | 495381-44-7

• 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: bis(triphenylphosphine)-2-methylphenyldithiocarbimatenickel(II)
• 英文别名: (2-methylphenyl)sulfonyliminomethanedithiolate;nickel(2+);triphenylphosphane
• CAS: 495381-44-7
• 化学式: C₄₄H₃₇NNiO₂P₂S₃
• 分子量: 828.619
• InChiKey: WUQNIBIECZWCIZ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  8.02
• 重原子数：
  53
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.02
• 拓扑面积：
  56.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  三苯基膦 、 nickel(II) chloride hexahydrate 、 potassium 2-methylphenyldithiocarbimate dihydrate 以 乙醇 、 水 为溶剂， 以70%的产率得到bis(triphenylphosphine)-2-methylphenyldithiocarbimatenickel(II)
  参考文献：
  名称：

  Syntheses, crystal structure and spectroscopic characterization of novel N-R-sulfonyldithiocarbimate and triphenylphosphine nickel(II) complexes

  摘要：

  Three new complexes of the general formula: [Ni(PPh3)(2)(RSO2N=CS2)] where R = 2-CH3C6H4 (1), 4-CH3C6H4 (2) and 4-BrC6H4 (3) were obtained in crystalline form by the reaction of the appropriate potassium N-R-sulfonyldithiocarbimates (K-2(RSO2N=CS2)) and triphenylphosphine with nickel(II) chloride in ethanol-water. The 1 complex crystallizes in the centrosymmetric space group of the triclinic system with two molecules per unit cell, while 2 and 3 complexes crystallize in the Pbca space group of the orthorhombic system with eight molecules per unit cell. The X-ray single-crystal analysis showed that all complexes present a similarly distorted square-planar configuration around the nickel atom due to the steric effect of the triphenylphosphine ligands and the didendate chelation by the two sulfur atoms of the dithiocarbimate ligand. The IR and UV-Vis spectral data are consistent with the formation of almost square-planar nickel complexes. The H-1 NMR, C-13 NMR, P-31 NMR spectra showed the expected signals for the triphenylphosphine and the dithiocarbimate moieties. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(02)01176-2