Ni(diallyldithiocarbamate)₂ | 76984-10-6

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: Ni(diallyldithiocarbamate)₂
• 英文别名: Ni(dadtc)₂；Nickel(2+) bis(diallylcarbamodithioate)；N,N-bis(prop-2-enyl)carbamodithioate;nickel(2+)
• CAS: 76984-10-6
• 化学式: C₁₄H₂₀N₂NiS₄
• 分子量: 403.28
• InChiKey: AXCRMXDCPNJRTQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  2.98
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  72.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Ni(diallyldithiocarbamate)₂ 在 RuCl2(1,3-dimesityl-imidazolidin-2-yl)(PCy3)(=CHPh) 作用下， 以 二氯甲烷 为溶剂， 以81%的产率得到
  参考文献：
  名称：

  Multifunctional Dithiocarbamates: Synthesis and Ring-Closing Metathesis of Diallyldithiocarbamate Complexes

  摘要：

  DOI：

  10.1021/om1002123
• 作为产物：
  描述：

  二硫化碳 、 二烯丙基胺 、 nickel dichloride 以 甲醇 、 水 为溶剂， 生成 Ni(diallyldithiocarbamate)₂
  参考文献：
  名称：

  Quantification of distortions associated with planar NiS4, NiS2NP and NiS2P2 chromophores: Synthesis, structural and CSM analysis

  摘要：

  Planar, diamagnetic [Ni(dadtc)(PPh3)(NCS)] (1), [Ni(dadtc)(PPh3)(2)]ClO4 (2) and [Ni(dadtc)(dppb)]ClO4 (3) (where dadtc = diallyldithiocarbamate, PPh3 = triphenyl phosphine, NCS = thiocyanate and dppb = (1,4-bis(diphenylphosphino)butane) have been synthesized and characterized by UV-vis, IR, H-1, C-13, P-31 NMR, CV, and thermal analysis. Solvothermal decomposition of the compounds yielded NiS. H-1 NMR signals showed the alpha-CH2 protons to be the highly deshielded and C-13 NMR spectra showed the characteristic thioureide ((NCS2)-C-13) carbon signals around 200 ppm. 31P chemical shifts showed the following order: (2) (29.4 ppm) > (3) (22.40 ppm) > (1) (12.7 ppm). Single crystal X-ray analysis of (1), (2) and (3) showed a distorted square planar coordination in the NiS2NP and NiS2P2 chromophores. Deviation of the chromophore from square planar geometry towards tetrahedral geometry has been assessed for the first time by Continuous Symmetry Measure calculation in a scale of '0' to '100', which showed the following decreasing order from planarity: NiS4 (0.894) >> NiS2P2 (0.660) > NiS2NP (0.615) > NiS2P2 (chelating dppb) (0.411). The CSM analysis reveals that the deviation from planarity is less than unity for all the chromophores. However, NiS2P2 (chelating dppb) shows relatively the lowest deviation indicating chelate induced stability. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2015.11.045

文献信息

• Multifunctional Dithiocarbamates: Synthesis and Ring-Closing Metathesis of Diallyldithiocarbamate Complexes
  作者：Saira Naeem、Andrew J. P. White、Graeme Hogarth、James D. E. T. Wilton-Ely

  DOI：10.1021/om1002123

  日期：2010.6.14
• Quantification of distortions associated with planar NiS4, NiS2NP and NiS2P2 chromophores: Synthesis, structural and CSM analysis
  作者：K. Ramalingam、S. Srinivasan、R. Ethirajavalli、C. Rizzoli

  DOI：10.1016/j.poly.2015.11.045

  日期：2016.1

  Planar, diamagnetic [Ni(dadtc)(PPh3)(NCS)] (1), [Ni(dadtc)(PPh3)(2)]ClO4 (2) and [Ni(dadtc)(dppb)]ClO4 (3) (where dadtc = diallyldithiocarbamate, PPh3 = triphenyl phosphine, NCS = thiocyanate and dppb = (1,4-bis(diphenylphosphino)butane) have been synthesized and characterized by UV-vis, IR, H-1, C-13, P-31 NMR, CV, and thermal analysis. Solvothermal decomposition of the compounds yielded NiS. H-1 NMR signals showed the alpha-CH2 protons to be the highly deshielded and C-13 NMR spectra showed the characteristic thioureide ((NCS2)-C-13) carbon signals around 200 ppm. 31P chemical shifts showed the following order: (2) (29.4 ppm) > (3) (22.40 ppm) > (1) (12.7 ppm). Single crystal X-ray analysis of (1), (2) and (3) showed a distorted square planar coordination in the NiS2NP and NiS2P2 chromophores. Deviation of the chromophore from square planar geometry towards tetrahedral geometry has been assessed for the first time by Continuous Symmetry Measure calculation in a scale of '0' to '100', which showed the following decreasing order from planarity: NiS4 (0.894) >> NiS2P2 (0.660) > NiS2NP (0.615) > NiS2P2 (chelating dppb) (0.411). The CSM analysis reveals that the deviation from planarity is less than unity for all the chromophores. However, NiS2P2 (chelating dppb) shows relatively the lowest deviation indicating chelate induced stability. (C) 2015 Elsevier Ltd. All rights reserved.