benzene-1,2-diyldiamido N,N'-bis(P,P-diethylthiophosphonoyl)(N,N',S,S')nickel(II) | 220315-85-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻二唑类
• 英文名称: benzene-1,2-diyldiamido N,N'-bis(P,P-diethylthiophosphonoyl)(N,N',S,S')nickel(II)
• 英文别名: diethylphosphinothioyl-(2-diethylphosphinothioylazanidylphenyl)azanide;nickel(2+)
• CAS: 220315-85-5
• 化学式: C₁₄H₂₄N₂NiP₂S₂
• 分子量: 405.127
• InChiKey: IZLBKXZYHBBGLP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.09
• 重原子数：
  21.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  bis(triphenylphosphine)nickel(II) chloride 、 N,N'-bis(P,P-diethylthiophosphinyl)-1,2-phenylenediamine 在 BuLi 作用下， 以 正己烷 、 甲苯 为溶剂， 以40%的产率得到benzene-1,2-diyldiamido N,N'-bis(P,P-diethylthiophosphonoyl)(N,N',S,S')nickel(II)
  参考文献：
  名称：

  Monomere Komplexe NiL mit vierzähnigen Liganden [R2P(S)N-R'-NP(S)R2]2- (= L) [1]

  摘要：

  Metathesis of [NiCl2(PPh3)(2)] with Li salts of the potentially tetradentate ligands [R2P(S)N-R'-NP(S)R-2](2-) (= L) affords monomeric complexes NiL containing the chromophore NiN2S2 (1: R = Et; a, b: R' = Me2C-(CH2)(2)-CMe2, o-Phenylen; 2: R = t-Bu, R' = (CH2)(n); a-c: n = 2, 3, 4). According to the results of magnetic measurements and VIS as well as NMR spectroscopy (H-1, P-31) these complexes are planar except la that is tetrahedral. In case of 1a and 2c this was confirmed by the results of crystal structure analyses. In toluene, however, 1a and 2c form an equilibrium of planar (diamagnetic) and tetrahedral (paramagnetic) conformers. VT-H-1-NMR including H-1,H-1-COSY showed a hindered Delta,Lambda-inversion of 1a below 330 K. Only with 1b a pentacoordinate adduct 1b.PPh3 was obtained that completely dissociates in its components on dissolving in benzene. 1a and 2c crystallize in the monoclinic space group P2(1)/c containing 4 molecules in the unit cell of the dimensions la: a = 8.774(1), b = 12.335(2), c = 21.339(3) Angstrom, beta = 92.33(1)degrees and 2c: a = 13.374(8), b = 16.197(8), c = 12.814(6) Angstrom, beta = 109.20(4)degrees. The coordination of the Ni atom yields in 1a a dihedral angle epsilon of 41.7(1)degrees and thus a geometry intermediate between planar and tetrahedral while in 2c the angle of 4.5(1)degrees reveals a nearly planar chromophore NiN2S2.

  DOI：

  10.1002/(sici)1521-3749(1998120)624:12<1956::aid-zaac1956>3.0.co;2-n