[Ni4(3,6-bis(2-pyridyl)-1,2,4,5-tetrazine)4(CH3CN)Br7][Br3] | 867296-60-4

• 英文名称: [Ni4(3,6-bis(2-pyridyl)-1,2,4,5-tetrazine)4(CH3CN)Br7][Br3]
• CAS: 867296-60-4
• 化学式: Br₃*C₅₀H₃₅Br₇N₂₅Ni₄
• 分子量: 2019.8
• InChiKey: DFQUFDVPWCEHOY-UHFFFAOYSA-G

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：

  [Ni4(3,6-bis(2-pyridyl)-1,2,4,5-tetrazine)4(CH3CN)8][ClO4]8 、 tetra-N-butylammonium tribromide 以 二氯甲烷 、 甲苯 、 乙腈 为溶剂， 以74%的产率得到[Ni4(3,6-bis(2-pyridyl)-1,2,4,5-tetrazine)4(CH3CN)Br7][Br3]
  参考文献：
  名称：

  Anion Template Effect on the Self-Assembly and Interconversion of Metallacyclophanes

  摘要：

  Reactions of 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine (bptz) with solvated first-row transition metals M(II) (M(II) = Ni, Zn, Mn, Fe, Cu) have been explored with emphasis on the factors that influence the identity of the resulting cyclic products for Ni(II) and Zn(II). The relatively small anions, namely [ClO4](-) and [BF4](-), lead to the formation of molecular squares [{M-4(bptz)(4)(CH3CN)(8})subset of X][X](7), (M = Zn(II), Ni(II); X = [BF4](-), [ClO4](-)), whereas the larger anion [SbF6](-) favors the molecular pentagon [{Ni-5(bPtz)(5-)(CH3CN)(10})subset of SbF6][SbF6](9). The molecular pentagon easily converts to the square in the presence of excess [BF4](-), [ClO4](-), and [I]- anions, whereas the Ni(II) square can be partially converted to the less stable pentagon under more forcing conditions in the presence of excess [SbF6](-) ions. No evidence for the molecular square being in equilibrium with the pentagon was observed in the ESI-MS spectra of the individual square and pentagon samples. Anion-exchange reactions of the encapsulated ion in [{Ni-4(bPtz)(4)(CH3CN)(8)}subset of ClO4][subset of ClO4](7) reveal that a larger anion such as [104]- cannot replace [ClO4](-) inside the cavity, but that the linear [Br-3](-) anion is capable of doing so. ESI-MS studies of the reaction between [Ni(CH3CN)(6)][NO3](2) and bptz indicate that the product is trinuclear. Mass spectral studies of the bptz reactions with Mn(II), Fe(II), and Cu(II), in the presence of [ClO4](-) anions, support the presence of molecular squares. The formation of the various metallacyclophanes is discussed in light of the factors that influence these self-assembly reactions, such as choice of metal ion, anion, and solvent.

  DOI：

  10.1021/ja052108q