| 1613502-93-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 1613502-93-4
• 化学式: C₅₂H₃₂Cu₂N₈O₄
• 分子量: 959.969
• InChiKey: VYCCEBXDBKZILQ-UHFFFAOYSA-J

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：

  copper(II) acetate monohydrate 、 N,N'-bis<(8-quinolyl)carbamoyl>isophthalamide 以 氘代氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以42%的产率得到
  参考文献：
  名称：

  M⋯H–C interaction – Agostic or not: A comparison of phenyl- versus pyridyl-bridged transition metal dimers

  摘要：

  Two transition metal complexes of 2,6-bis[N-(8-quinolyl)carbamoyl]pyridine (L1) and one of 2,6-bis[N-(8-quinolyl) carbamoyl] benzene (L2) were synthesized and structurally characterized. Nickel(II) and copper(II) complexes with L1 gave bifurcated-pyridine dimeric complexes (1 and 2). A copper(II) complex of L2 gave the dimeric complex, 3, in which the isophthaloyl C-H moieties of both ligands have short contacts with the pair of copper centers. Density functional theory calculations at the B3LYP/6-31G* and B97-D/6-31G* levels of theory offer strong supporting evidence that the Cu(II)center dot center dot center dot H-C interactions in 3 are best described as weak hydrogen bonds rather than agostic interactions. (C) 2014 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2014.01.011