[Co(2,2'-bi-imidazoline)3](2+) | 47664-14-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: [Co(2,2'-bi-imidazoline)3](2+)
• 英文别名: tris(2,2'-bisimidazoline)cobalt(II)；[Co(2,2'-biimidazoline)3]；Co(II)(H2bim)3(2+)
• CAS: 47664-14-2
• 化学式: C₁₈H₃₀CoN₁₂
• 分子量: 473.51
• InChiKey: AHMDLSMYBBYHNA-UHFFFAOYSA-N

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：
  None

反应信息

• 作为反应物：
  描述：

  [Co(2,2'-bi-imidazoline)3](2+) 在 (CH₃)4C₅H₆NO 作用下， 以 not given 为溶剂， 生成 Co(III)(2,2'-bisimidazoline)2(2,2'-bisimidazoline(-H))(2+)
  参考文献：
  名称：

  The Importance of Precursor and Successor Complex Formation in a Bimolecular Proton−Electron Transfer Reaction

  摘要：

  The transfer of a proton and an electron from the hydroxylamine 1-hydroxyl-2,2,6,6-tetramethylpiperidine (TEMPOH) to [Co-III(Hbim)(H(2)bim)(2)](2+) (H(2)bim = 2,2'-biimidazoline) has an overall driving force of Delta G degrees = -3.0 +/- 0.4 kcal mol(-1) and an activation barrier of Delta G double dagger = 21.9 +/- 0.2 kcal mol(-1). Kinetic studies implicate a hydrogen-bonded "precursor complex" at high [TEMPOH], prior to proton-electron (hydrogen-atom) transfer. In the reverse direction, [Co-II(H(2)bim)(3)](2+) + TEMPO, a similar "successor complex" was not observed, but upper and lower limits on its formation have been estimated. The energetics of formation of these encounter complexes are the dominant contributors to the overall energetics in this system: Delta G degrees' for the proton-electron transfer step is only -0.3 +/- 0.9 kcal mol(-1). Thus, formation of the precursor and successor complexes can be a significant component of the thermochemistry for intermolecular proton electron transfer, particularly in the low-driving-force regime, and should be included in quantitative analyses.

  DOI：

  10.1021/ic100143s
• 作为产物：
  描述：

  1-羟基-2,2,6,6-四甲基哌啶 、 Co(III)(2,2'-bisimidazoline)2(2,2'-bisimidazoline(-H))(2+) 以 acetonitrile 为溶剂， 生成 [Co(2,2'-bi-imidazoline)3](2+)
  参考文献：
  名称：

  The Importance of Precursor and Successor Complex Formation in a Bimolecular Proton−Electron Transfer Reaction

  摘要：

  The transfer of a proton and an electron from the hydroxylamine 1-hydroxyl-2,2,6,6-tetramethylpiperidine (TEMPOH) to [Co-III(Hbim)(H(2)bim)(2)](2+) (H(2)bim = 2,2'-biimidazoline) has an overall driving force of Delta G degrees = -3.0 +/- 0.4 kcal mol(-1) and an activation barrier of Delta G double dagger = 21.9 +/- 0.2 kcal mol(-1). Kinetic studies implicate a hydrogen-bonded "precursor complex" at high [TEMPOH], prior to proton-electron (hydrogen-atom) transfer. In the reverse direction, [Co-II(H(2)bim)(3)](2+) + TEMPO, a similar "successor complex" was not observed, but upper and lower limits on its formation have been estimated. The energetics of formation of these encounter complexes are the dominant contributors to the overall energetics in this system: Delta G degrees' for the proton-electron transfer step is only -0.3 +/- 0.9 kcal mol(-1). Thus, formation of the precursor and successor complexes can be a significant component of the thermochemistry for intermolecular proton electron transfer, particularly in the low-driving-force regime, and should be included in quantitative analyses.

  DOI：

  10.1021/ic100143s