[Cu(2-(2-hydroxyphenyl)benzimidazole(1-))2] | 19722-07-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: [Cu(2-(2-hydroxyphenyl)benzimidazole(1-))2]
• 英文别名: copper;2-(1H-benzimidazol-2-yl)phenolate
• CAS: 19722-07-7
• 化学式: C₂₆H₁₈CuN₄O₂
• 分子量: 482.001
• InChiKey: KJDZCDZCOLTJQU-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  33
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  104
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-(2-羟基苯基)-1H-苯并咪唑 、 copper(II) acetate monohydrate 以 甲醇 为溶剂， 以78%的产率得到[Cu(2-(2-hydroxyphenyl)benzimidazole(1-))2]
  参考文献：
  名称：

  Polymer-anchored vanadium(IV), molybdenum(VI) and copper(II) complexes of bidentate ligand as catalyst for the liquid phase oxidation of organic substrates

  摘要：

  Monobasic bidentate ligand 2-(2'-hydroxyphenyl)benzimidazole (Hhpbmz) has been covalently bonded to the chloromethylated polystyrene cross-linked with 5% divinylbenzene. Treatment of the resulted chelating resin, abbreviated as PS-Hhpbmz, with [VO(acac)(2)], [MoO2(acac)(2)] (Hacac=acetylacetone) and Cu(CH3COO)(2)center dot H2O, gave polymer-anchored complexes PS-[VO(hpbmz)21, PS-[MoO,(hpbMZ)(2)] and PS[Cu(hpbmz)(2)], respectively. The corresponding neat complexes with Hhpbmz have also been prepared similarly. Structures of these complexes have been established on the basis of elemental analyses, scanning electron micrographs and spectroscopic (infrared and electronic) as well as thermogravimetric studies. These complexes have been tested as catalyst for the oxidation of styrene, ethylbenzene and methyl phenyl sulfide. Reaction conditions for the maximum oxidation of these substrates have been optimised by considering the concentration of oxidant, amount of catalyst, volume of solvent and temperature of the reaction mixture. Under the optimised conditions styrene gave a maximum of 58.9% conversion with five reaction products namely styrene oxide, benzaldehyde, 1-phenylethane- 1,2-diol, benzoic acid, and phenylacetaldehyde. Oxidation of ethylbenzene gave 47.7% conversion where benzaldehyde, phenyl acetic acid, styrene, 1-phenylethane- 1,2-diol and benzoic acid have been obtained as major oxidation products. A maximum of 76.5% conversion of methyl phenyl sulfide, catalysed by PS-[VO(hpbMZ)21, has been achieved. Catalyst, PS-[MoO2(hpbmz)(2)] has shown comparable (75.1%) catalytic activity while only 44.8% conversion has been achieved with PS-[Cu(hpbMZ)(2)]. Irrespective of their catalytic performances, the selectivity for the formation of sulfoxide is almost similar (ca. 75%) for all these catalysts. These catalysts do not leach metal ions during catalytic activity and are recyclable. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2007.03.074

文献信息

• Synthesis, structure, spectroscopic properties, DFT and TDDFT investigations of copper(II) complex with 2-(2-hydroxyphenyl)benzimidazole
  作者：Yi-Ping Tong、Shao-Liang Zheng

  DOI：10.1016/j.molstruc.2006.11.055

  日期：2007.9

  Abstract A Cu(II) complex with 2-(2-hydroxyphenyl)benzimidazole [Cu(pbm)2] (1), (Hpbm = 2-(2-hydroxyphenyl)benzimidazole) has been prepared and isolated under hydrothermal condition, and its structural and spectroscopic properties thoroughly investigated. The square-planar geometry was verified by both the density functional theory level (DFT) calculation and X-ray crystallography. A further theoretical

  摘要 在水热条件下制备并分离出一种与 2-(2-羟基苯基)苯并咪唑 [Cu(pbm)2] (1), (Hpbm = 2-(2-羟基苯基)苯并咪唑) 配合物的 Cu(II) 配合物,彻底研究了结构和光谱特性。通过密度泛函理论水平 (DFT) 计算和 X 射线晶体学验证了方形平面几何形状。还对该复合物的电子结构进行了进一步的理论分析，以更深入地了解相关分子轨道的性质。瞬态密度泛函理论水平 (TDDFT) 计算以及基于 DFT 的分子轨道分析表明，UV-vis 光谱中的低吸收带都主要是 π → dx 2 – y 2 和/或 ( P ,