N,N'-bis(2-hydroxy-1-naphthylmethylidene)-1-methyl-1,2-diaminoethane-N,N',O,O'-nickel(II) | 198495-49-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并吡喃类
• 英文名称: N,N'-bis(2-hydroxy-1-naphthylmethylidene)-1-methyl-1,2-diaminoethane-N,N',O,O'-nickel(II)
• CAS: 198495-49-7；14644-96-3
• 化学式: C₂₅H₂₀N₂NiO₂
• 分子量: 439.136
• InChiKey: HEXFAHKLIAKFND-OUBQJSKMSA-L

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：

  N,N'-bis(2-hydroxy-1-naphthylmethylidene)-1-methyl-1,2-diaminoethane 、 nickel(II) acetate tetrahydrate 以 甲醇 、 乙醇 为溶剂， 生成 N,N'-bis(2-hydroxy-1-naphthylmethylidene)-1-methyl-1,2-diaminoethane-N,N',O,O'-nickel(II)
  参考文献：
  名称：

  Synthesis, spectroscopic studies and nonlinear optical behavior of N,N′-bis(2-hydroxy-1-naphthylmethylidene)-1-methyl-1,2-diaminoethane-N,N′,O,O′-nickel(II)

  摘要：

  A Schiff base complex N,N'-bis(2-hydroxy-1-naphthylmethylidene)-1-methyl-1,2- diaminoethane-N,N',O,O'-nickel(II) has been synthesized. The title compound has been characterized by FT-IR and UV-vis spectroscopies. The UV-vis experiments indicate that the compound has solvatochromism in the UV region, implying non-zero molecular first hyperpolarizability. To investigate microscopic second-order nonlinear optical (NLO) behavior of the examined complex, the electric dipole moments (mu) and the first static hyperpolarizabilities (beta) were computed using Finite Field second-order Moller Plesset (FF MP2) perturbation procedure. According to ab initio quantum mechanical calculations, the title complex exhibits non-zero P values, revealing microscopic second-order NLO behavior. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.03.089