(μ-2,2'-azobis(5-chloropyrimidine))[Re(CO)3Cl]2(1-) | 467242-65-5

• 英文名称: (μ-2,2'-azobis(5-chloropyrimidine))[Re(CO)3Cl]2(1-)
• CAS: 467242-65-5
• 化学式: C₁₄H₄Cl₄N₆O₆Re₂
• 分子量: 866.448
• InChiKey: BUVGTSBPIDLWDJ-UHFFFAOYSA-L

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：

  (μ-2,2'-azobis(5-chloropyrimidine))[Re(CO)3Cl]2 以 二氯甲烷 为溶剂， 生成 (μ-2,2'-azobis(5-chloropyrimidine))[Re(CO)3Cl]2(1-)
  参考文献：
  名称：

  Multifrequency EPR Study and Density Functional g-Tensor Calculations of Persistent Organorhenium Radical Complexes

  摘要：

  The dinuclear radical anion complexes {(mu-L)[Re(CO)(3)Cl](2)}(.-), L = 2,2'-azobispyridine (abpy) and 2,2'-azobis(5-chloropyrimidine) (abcp), were investigated by EPR at 9.5, 94, 230, and 285 GHz (abpy complex) and at 9.5 and 285 GHz (abcp complex). Whereas the X-band measurements yielded only the isotropic metal hyperfine coupling of the Re-185,Re-187 isotopes, the high-frequency EPR experiments in glassy frozen CH2Cl2/toluene solution revealed the g components. Both the a(Re-185,Re-187) value and the g anisotropy, g(1) - g(3), are larger for the abcp complex, which contains the better pi-accepting bridging ligand. Confirmation for this comes also from IR and UV/vis spectroscopy of the new {(mu-abcp)[Re(CO)(3)Cl](2)}(o/.-2/-) redox system. The g values are reproduced reasonably well by density functional calculations which confirm higher metal participation at the singly occupied MO and therefore larger contributions from the metal atoms to the g anisotropy in abcp systems compared to abpy complexes. Additional calculations for a series of systems {(mu-abcp)[M(CO)(3)X](2)}(.-) (M = Tc or Re and X = Cl, and X = F, Cl, or Br with M = Re) provided further insight into the relationship between spin density distribution and g anisotropy.

  DOI：

  10.1021/ja025829n