| 855759-44-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 855759-44-3
• 化学式: C₁₃H₂₁ClCuN₅O₄*ClO₄
• 分子量: 509.79
• InChiKey: IJNCANWXQBMJKK-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：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  2-苯基咪唑 、 sodium perchlorate monohydrate 、 copper(ll) sulfate pentahydrate 、 二乙烯三胺 以 乙醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Cu(II) complexes with labile apical coordination: Synthesis, crystal structure, 1H NMR investigation, and oxidation properties of mononuclear [CuII(dien)(2-PhIm)(ClO4)]+ (1), [CuII(dien)(2-MeBzIm)]2+ (2), complexes

  摘要：

  The compounds [Cu(dien)(2-PhIm)(ClO4)](ClO4) (1); [Cu(dien)(2-MeBZIm)](ClO4)(2) (2); where then = diethylenetriamine, 2-PhIm = 2-phenylimidazole and 2-MeBzIm = 2-methylbenzimidazole, were synthesized and characterized. The complexes possessing [Cu(II)dien] moiety as common, the former containing 2-phenylimidazole, yielded square pyramidal geometry with apical perchlorate coordination [Cu1-O(5) = 2.449 A], while the latter with 2-methylbenzimidazole formed square planar geometry with weak perchlorate contact [Cu1-O(8) = 2.596 A] in its apical position. The effect of solvent and the variable temperature H-1 NMR investigation combinedly explore the geometrical rearrangement towards five coordination around Cu(II) metal center by accommodating the solvent molecule in its fifth coordination. Possessing easily labile perchlorate anion, both these complexes were investigated for their oxidation capability using 3,5-di-tert-butyl catechol (DTBC). The rate constant determined for the oxidation of DTBC to corresponding quinone indicates that they are catalytically quite similar and the k(cat) of 1 approximate to 2. The crystal structure and the NMR investigations are discussed in detail. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2005.03.007