(N-ethylcyclohexylcarbodithioato)(thiocyanato-N)(triphenylphosphine)nickel(II) | 863880-93-7

• 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: (N-ethylcyclohexylcarbodithioato)(thiocyanato-N)(triphenylphosphine)nickel(II)
• 英文别名: N-cyclohexyl-N-ethylcarbamodithioate;nickel(2+);triphenylphosphane;isothiocyanate
• CAS: 863880-93-7
• 化学式: C₂₈H₃₁N₂NiPS₃
• 分子量: 581.429
• InChiKey: ZJMWCSSNLQNFBI-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  6.57
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  69.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  三苯基膦 、 硫氰酸铵 、 nickel(II) chloride hexahydrate 、 bis(N-ethylcyclohexylcarbodithioato)nickel(II) 以 甲醇 、 乙腈 为溶剂， 以75%的产率得到(N-ethylcyclohexylcarbodithioato)(thiocyanato-N)(triphenylphosphine)nickel(II)
  参考文献：
  名称：

  Synthesis, NMR and single crystal X-ray structural studies on planar NiS4 and NiS2PN chromophores: Steric and electronic effects

  摘要：

  The planar nickel(II) complexes [Ni(echdtc)(2)] (1) and [Ni(echdtc)(PPh3)(NCS)] (2), (where echdtc = ethyl-cyclohexyl dithiocarbamate) have been prepared, characterized by elemental analysis, electronic, IR and NMR (H-1, C-13, and P-31) spectra, and their structures have been determined by single crystal X-ray crystallography. Both the complexes are diamagnetic and planar. The characteristic thioureide bands occur at 1485 and 1504 cm(-1) for (1) and (2), respectively. NMR spectra of the complexes show the (N)(CS2)-C-13-chemical shifts at 206.29 and 202.68 ppm for (1) and (2), respectively. The P-31 chemical shift for (2) was observed at 22.51 ppm, indicating a strong interaction. Electronic spectra of complexes (1) and (2) show signature bands at 412 and 478 nm, corresponding to d(z)(2) --> d(xy)/d(x2-y2) transitions. Single crystal X-ray structures of [Ni(echdtc)(2)] (1) and [Ni(echdtc)(PPh3)(NCS)] (2) indicate that the central atom is in a planar environment in the complexes. In both complexes, the Ni-S distances are significantly different due to steric and electronic effects of the donors. Complex (2) is asymmetric with respect to the Ni-S distances, attributed to the trans influence exerted by PPh3 and NCS-. The decrease in the S-Ni-S bite angle [78.63(3)degrees] for (2) compared to that of (1) [79.19(2)degrees] is due to steric crowding around the metal center. The P-Ni-S angle, 170.91(3)degrees, clearly shows the steric influence of the triphenylphosphine, which contrasts well with the much cramped S-Ni-S angle of 78.63(3)degrees. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.11.027