[2,6-bis(1'-oxyl-4',4',5',5'-tetramethyl-4',5'-dihydro-1'H-imidazol-2'-yl)pyridine]zinc(II) dichloride | 361347-15-1

• 英文名称: [2,6-bis(1'-oxyl-4',4',5',5'-tetramethyl-4',5'-dihydro-1'H-imidazol-2'-yl)pyridine]zinc(II) dichloride
• 英文别名: (ZnCl2(2,6-bis(1'-oxyl-4',4',5',5'-tetramethyl-4',5'-dihydro-1'-H-imidazol-2'-yl)pyridine))；(ZnCl2(bisimpy))；Zn-bisimpy
• CAS: 361347-15-1
• 化学式: C₁₉H₂₇Cl₂N₅O₂Zn
• 分子量: 493.752
• InChiKey: KWFPASCCWBYPOP-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  2,6-bis(4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-2-yl-1-oxyl)pyridine 、 zinc(II) chloride 以 乙醇 为溶剂， 生成 [2,6-bis(1'-oxyl-4',4',5',5'-tetramethyl-4',5'-dihydro-1'H-imidazol-2'-yl)pyridine]zinc(II) dichloride
  参考文献：
  名称：

  Experimental and Theoretical Studies on Ferromagnetically Coupled Metal Complexes with Imino Nitroxides

  摘要：

  Copper(II), zinc(II), and nickel(II) complexes with tridentate imino nitroxyl diradicals, [CuCl(bisimpy)(MeOH)]-(PF6) (1), [ZnCl2(bisimpy)] (2), and [NiCl(bisimpy)(H2O)(2)]Cl . 2H(2)O (3) (bisimpy = 2,6-bis(1'-oxyl-4',4',5',5'-tetramethyl-4',5'-dihydro-1'H-imidazol-2'-yl)pyridine), were prepared, and their magnetic properties were studied. In 1, the Cu(II) ion has a square pyramidal coordination geometry, of which the equatorial coordination sites are occupied by three nitrogen atoms from the bisimpy and a chloride ion. The coordination geometry of the Zn(II) ion in 2 can be described as a trigonal bipyramid, with two chloride ions and a bisimpy. In 3, the Ni(II) ion has a distorted octahedral coordination geometry, of which four coordination sites are coordinated by the bisimpy and chloride ion, and two water molecules occupy the remaining cis positions. Magnetic susceptibility and EPR measurements revealed that in 1 and 3 the Cu(II) and Ni(II) ions with imino nitroxyl diraicals were ferromagnetically respectively, and the coupled, with the coupling constants J (H = -2J(ij)SigmaS(i)S(j)) of +165(1) and 109(2) cm(-1), intraligand ferromagnetic interactions in 1-3 were very weak. DFT molecular orbital calculations were performed on the diradical ligand, 1, and 2 to study the spin density distribution before and after coordination to the metal ions.

  DOI：

  10.1021/ic0102384