bis[2,4-di(p-trifluoromethylphenyl)-1,3,5-triazapentadienato]nickel(II) | 882744-49-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: bis[2,4-di(p-trifluoromethylphenyl)-1,3,5-triazapentadienato]nickel(II)
• CAS: 882744-49-2
• 化学式: C₃₂H₂₀F₁₂N₆Ni
• 分子量: 775.222
• InChiKey: ZROOMDKOCILNPG-UHFFFAOYSA-N

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：

  甲醇 、 对三氟甲基苯腈 、 nickel(II) acetate tetrahydrate 以 甲醇 为溶剂， 以18.2%的产率得到bis[2,4-di(p-trifluoromethylphenyl)-1,3,5-triazapentadienato]nickel(II)
  参考文献：
  名称：

  Synthesis and theoretical analysis of the structures and bonding in five new neutral square planar bis[2,4-di(aryl)-1,3,5-triazapentadienato]nickel(II) complexes

  摘要：

  Solvothermal reactions in methanol of nickel acetate tetrahydrate, Ni(OAC)(2) center dot 4H(2)O. with benzonitrile derivatives NC(C6H4)X, where X is one of the electron withdrawing substituents -CN, -NO2, or -CF3, located at the m- or p-positions relative to -CN, yield complexes of the general formula Ni{HN=C(R)-N=C(R)-NH}(2). More specifically, 3-nitrobenzonitrile, 4-nitrobenzonitrile, 1.3-dicyanobenzelle, 1,4-dicyanobenzene, and alpha alpha alpha-trifluoro-p-toluonitrile are found to react with Ni(OAc)(2) center dot 4H(2)O to yield Ni{HN=C(R)-N=C(R)-NH}(2), where R = 3-(NO2)C6H4, 4-(NO2)C6H4, 3-(CN)C6H4, 4-(CN)C6H4,. or 4-(CF3)C6H4, respectively. Analogous reactions of nitriles lacking electron withdrawing groups do not occur under similar conditions. Solid-state structures have been determined for the complexes with p-NO2, p-CN, and p-CF3 substituents on the phenyl rings. In addition, we describe density functional theory (DFT) and natural bonding orbital theory (NBO) studies on a simplified analog of these compounds, aimed at understanding their molecular bonding. It is shown that the new compounds for which solid-state structures have been determined are model examples of coordination compounds containing robust omega-bonds. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2005.09.022