Cu2(2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,6-dimethylpyrimidine)2(N3)2Cl2 | 1374148-23-8

• 英文名称: Cu2(2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,6-dimethylpyrimidine)2(N3)2Cl2
• CAS: 1374148-23-8
• 化学式: C₂₂H₂₈Cl₂Cu₂N₁₄
• 分子量: 686.556
• InChiKey: RDSLZXVCARVBMH-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：

  copper(II) choride dihydrate 、 3,5-dimethyl-1-(4',6'-dimethyl-2'-pyrimidyl)pyrazole 、 sodium azide 以 甲醇 、 水 为溶剂， 以60%的产率得到Cu2(2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,6-dimethylpyrimidine)2(N3)2Cl2
  参考文献：
  名称：

  Azide bridged dicopper(II), dicobalt(II) complexes and a rare double μ-chloride bridged ferromagnetic dicobalt(II) complex of a pyrazolyl-pyrimidine ligand: Synthesis, crystal structures, magnetic and DFT studies

  摘要：

  Two new dinuclear copper(II) complexes [Cu-2(PymPz)(2)(N-3)(2)Cl-2] (1), [Cu-2(PymPz)(2)(N-3)(4)] (2) and two new dinuclear cobalt(II) complexes [Co-2(PymPz)(2)Cl-4] (3), [Co-2(PymPz)(2)(N-3)(4)] (4) [PymPz = 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,6-dimethylpyrimidine] have been synthesized and characterized crystallographically and spectroscopically. In each of the complexes 1,2 and 4 the two adjacent metal centers are bridged by a pair of mu-1,1 azide groups whereas in 3 the metal centers are bridged by a pair of chloride ions. In the complexes, all the metal centers are pentacoordinated. In 1 and 2 the copper(II) centers have distorted square pyramidal geometry (tau = 0.18 for 1 and 0.091 for 2) but in 3 and 4 cobalt(II) centers have distorted trigonal bipyramidal geometry (tau = 0.619 for 3 and 0.557 for 4). Complexes 1 and 2 show antiferromagnetic interaction (J = -7.09 cm(-1) for 1 and J = -17.00 cm(-1) for 2) whereas 3 and 4 show ferromagnetic interaction (J = 7.44 cm(-1) for 3 and J = 10.45 cm(-1) for 4). Complex 3 displays an unprecedented ferromagnetic interaction over double mu-chloro bridges in the observed angle range (94.87 degrees). The exchange path-ways parameters for all the complexes have also been evaluated from density functional theoretical calculations to corroborate the bridging signatures with experimental findings. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.03.010