chloro(2(1H)-pyridinethione-S)(tris(pyridin-2-ylthiolato)methyl-C,N,N',N'')nickel(II) | 1035533-84-6

• 英文名称: chloro(2(1H)-pyridinethione-S)(tris(pyridin-2-ylthiolato)methyl-C,N,N',N'')nickel(II)
• CAS: 1035533-84-6
• 化学式: C₂₁H₁₇ClN₄NiS₄
• 分子量: 547.8
• InChiKey: DOSIWMFUWLEUMU-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  nickel(II) chloride hexahydrate 、 tris(2-pyridylthio)methane 以 乙醇 、 水 为溶剂， 以79%的产率得到chloro(2(1H)-pyridinethione-S)(tris(pyridin-2-ylthiolato)methyl-C,N,N',N'')nickel(II)
  参考文献：
  名称：

  Synthesis and characterization of [chloro{2(1H)-pyridinethione-S}{tris(pyridin-2-ylthiolato)methyl-C,N,N′,N″]}nickel(II)], [Ni(TPTM)(SPyH)Cl]

  摘要：

  The compound, [chloro{2(1H)-pyridinethione-S}{tris(pyridin-2-ylthiolato)methyl-C,N,N',N '']}nickel(II)], [Ni(TPTM)(SPyH)Cl], was isolated from the reaction between NiCl2 center dot 6H(2)O and tris(pyridin-2-ylthiolato) methane in aqueous EtOH. X-ray crystallography at 120 K revealed an octahedral arrangement about Ni with a tetradentate tris(pyridin-2-ylthio) methyl-C,N,N,N ligand, a monodentate 2(1H)-pyridinethione-S ligand and a chloride. The 2(1H)-pyridinethione-S ligand was derived from tris(pyridin-2-ylthio) methane probably via an acid catalysed hydrolysis reaction. Intramolecular N-H-Cl and C-H-Cl interactions help to cement the molecular structure. Weak C-H-Cl and C-H-S hydrogen bonding interactions link molecules of [Ni(TPTM)(SPyH) Cl] into a 3D array. EPR and UV spectra, and Hartree-Fock theoretical calculations are reported. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2008.02.031