[Ni(orthophenylenediamine)(SCOPh)2] | 1547460-64-9

• 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: [Ni(orthophenylenediamine)(SCOPh)2]
• 英文别名: [Ni(orthophenylenediamine)(SCOPh)₂]；[Ni(opda)(SCOPh)₂]
• CAS: 1547460-64-9
• 化学式: C₂₀H₁₈N₂NiO₂S₂
• 分子量: 441.197
• InChiKey: LVVYPWIARCZPCV-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  硫代苯甲酸 、 Ni(orthophenylenediamine)Cl2 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以66%的产率得到[Ni(orthophenylenediamine)(SCOPh)2]
  参考文献：
  名称：

  Synthesis and structural characterization of a few thiocarboxylatonickel(II) complexes

  摘要：

  Thiobenzoate complexes of Ni(II), [Ni(dppe)(SCOPh)(2)] (1), [Ni(en)(SCOPh)(2)] (2), [Ni(opda)(SCOPh)(2)] (3), [Ni2(SCOPh)(4)center dot EtOH] (4) [Ni-2(SCOPh)(4)center dot CH3CN] (5) [where dppe = bis(diphenylphosphino)ethane; en = ethylenediamine; opda = orthophenylenediamine] were synthesized and characterized structurally by X-ray crystallography. Electronic absorption spectra were recorded for all the complexes and the same has been computed using time dependent density functional theory for a representative compound ( 1). Bonding between Ni-Ni atoms in the dimeric unit has been confirmed in 4 and 5 on the basis of X-ray structural analyses and magnetic moment measurements. NBO calculations have been carried out to understand the nature of bonding. (C) 2013 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.11.037