(1,4-di-tert-butyl-1,4-diazabutadiene)Re(CO)3Cl | 70708-90-6

• 英文名称: (1,4-di-tert-butyl-1,4-diazabutadiene)Re(CO)3Cl
• 英文别名: [Re(CO)₃Cl(^tBu-DAB)]；Re(CO)3Cl(1,4-di-tert-butyl-1,4-diazabutadiene)；Re(CO)3Cl(tBu-DAB)
• CAS: 70708-90-6
• 化学式: C₁₃H₂₀ClN₂O₃Re
• 分子量: 473.973
• InChiKey: PJOCZXOUVGYRDO-UHFFFAOYSA-M

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

• 作为反应物：
  描述：

  sodium cyanide 、 (1,4-di-tert-butyl-1,4-diazabutadiene)Re(CO)3Cl 以 乙醇 、 水 为溶剂， 反应 6.0h， 以77%的产率得到[Re(CO)₃(CN)(^tBu-DAB)]
  参考文献：
  名称：

  Oxidation and reduction response of α-diimine complexes with tricarbonylrhenium halides and pseudohalides

  摘要：

  Compounds [Re(CO)(3)X(R-DAB)], X = Cl, Br, CN, NCS and R-DAB = RN=CH-CH=NR (R = tert-butyl) were obtained, structurally characterized, and studied with regard to their oxidation and reduction behavior using cyclic voltammetry, EPR, IR and UV-vis-NIR spectroelectrochemistry. Whereas the halide compounds exhibit more reversible oxidation processes, the pseudohalide complexes display reversible one-electron reduction but irreversible oxidation. DFT and TD-DFT calculations were employed to confirm the experimentally derived electronic structures and spectral properties. (c) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2013.08.030