[1,2-bis(diphenylphosphino-k.P,P')ethane](N,N'-iminodiethylenebis(phthalimide)dithiocarbamato)nickel(II) tetraphenylborate monohydrate | 190122-16-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: [1,2-bis(diphenylphosphino-k.P,P')ethane](N,N'-iminodiethylenebis(phthalimide)dithiocarbamato)nickel(II) tetraphenylborate monohydrate
• CAS: 190122-16-8
• 化学式: C₂₄H₂₀B*C₄₇H₄₀N₃NiO₄P₂S₂*H₂O
• 分子量: 1232.87
• InChiKey: YHTBGURUBNWHJC-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  9.2
• 重原子数：
  85.0
• 可旋转键数：
  14.0
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  109.5
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  bis(phthalimidylethyl)amine 以 水 、 乙腈 为溶剂， 生成 [1,2-bis(diphenylphosphino-k.P,P')ethane](N,N'-iminodiethylenebis(phthalimide)dithiocarbamato)nickel(II) tetraphenylborate monohydrate
  参考文献：
  名称：

  Influence of free and chelating phosphine on the NiS2P2 planar chromophore. Synthesis and single crystal structure determination of bis(triphenylphosphine) (N,N′-iminodiethylenebis(phthalimide)-dithiocarbamato)nickel(II) perchlorate, methanol and water solvate and [1,2-bis(diphenylphosphino-k.P,P′)ethane]-(N,N′-iminodiethylenebis(phthalimide)dithiocarbamato)nickel(II) tetraphenylborate water solvate

  摘要：

  Syntheses and crystal structures of [Ni(padtc)(PPh3)(2)]ClO4 . CH3OH . H2O (1) and [Ni(padtc)(dppe)]BPh4 . H2O (2) (padtc = N,N'-iminodiethylenebis(phthalimide)dithiocarbamate, dppe = 1,2-bis(diphenylphosphino)ethane) are reported. Crystal parameters: complex 1, space group P2/n, a = 26.388(3), b = 12.862(4), c = 17.815(2) Angstrom, beta = 106.03(3)degrees, V = 5811.3(2) Angstrom(3), Z = 4, R = 0.067 for 4150 reflections with I > 2 sigma(1); complex 2, space group P2(1)/c, a = 19.722(2), b = 34.931(3), c = 20.373(3) Angstrom, beta = 114.54(3)degrees, V = 12767.4(4) Angstrom(3), Z = 8, R = 0.069 for 12 012 reflections with I > 2 sigma(I). The bulky dithiocarbamate padtc is an umbrella shaped molecule flanking the NiS2P2 chromophore. Complex 2 is a molecule with the chelating phosphine dppe. Both the complexes have planar NiS2P2 chromophores in keeping with the observed diamagnetism. A relatively short Ni-P distance is observed in the dppe complex 2. The chelating dppe forces the Ni-S distances to be symmetric (2.200(2), 2.204(2) Angstrom) unlike PPh3 which induces asymmetry (2.227(3), 2.198(2) Angstrom). Shortening of the thioureide C-N bonds (1.307(10) Angstrom in 1, 1.323 (7) Angstrom in 2, 1.359 (3) Angstrom in free padtc(-)) in the complexes is a clear indication of the localisation of the nitrogen electrons between C and N. Thioureide stretching bands in Ni(padtc)(2), [Ni(padtc)(PPh3)(2)](+) and [Ni(padtc)(dppe)](+) occur at 1494, 1509 and 1512 cm(-1), respectively, in keeping with the significant reduction in C-N bond distances.

  DOI：

  10.1016/s0020-1693(96)05447-3