[CuCl2(5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine)] | 1002728-66-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: [CuCl2(5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine)]
• 英文别名: copper;5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine;dichloride
• CAS: 1002728-66-6
• 化学式: C₂₀H₁₄Cl₂CuN₄
• 分子量: 444.81
• InChiKey: VSNXUTCTRGWSBG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.73
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  copper(II) choride dihydrate 、 3-(2-吡啶基)-5,6-二苯基-1,2,4-三嗪 以 甲醇 为溶剂， 以75%的产率得到[CuCl2(5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine)]
  参考文献：
  名称：

  Coordination studies of 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine towards Cu2+ cation. X-ray studies, spectroscopic characterization and DFT calculations

  摘要：

  The reactions of 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine with CUCl2 center dot 2H(2)O, Cu(NO3)(2) center dot 3H(2)O and CUSO4 center dot 5H(2)O have been examined, and four [CuCl2(dppt)] (1), [CuCl2(dPPt)(2)] center dot 2MeOH (2), [Cu(dppt)(2)(H2O)(2)](NO3)(2) (3) and [CU(SO4)(dppt)(H2O](n) center dot nH(2)O (4) complexes have been obtained. All the complexes have been structurally and spectroscopically characterized, and compound 4 has been additionally studied by magnetic measurements. The electronic structure of I has been calculated with the density functional theory (DFT) method, and the time-dependent DFT calculations have been employed to calculate the electronic spectrum of 1. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2008.05.033