Re(CO)3Cl(2-(3-indolyl)-imidazo[4,5-f]-[1,10]phenanthroline) | 1376701-96-0

• 英文名称: Re(CO)3Cl(2-(3-indolyl)-imidazo[4,5-f]-[1,10]phenanthroline)
• CAS: 1376701-96-0
• 化学式: C₂₄H₁₃ClN₅O₃Re
• 分子量: 641.059
• InChiKey: DLEDAYJVJKGRCW-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

• 作为产物：
  描述：

  2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline 、 五羰基氯铼(I) 以 乙醇 为溶剂， 以81%的产率得到Re(CO)3Cl(2-(3-indolyl)-imidazo[4,5-f]-[1,10]phenanthroline)
  参考文献：
  名称：

  A rhenium(I) complex with indolyl-containing ligand: Synthesis, photophysical properties and theoretical studies

  摘要：

  A rhenium(I) tricarbonyl complex, [Re(CO)(3)(IDIMPhen)Cl] (IDIMPhen-Re) [where IDIMPhen = 2-(3-indolyl)-imidazo[4,5-f]-[1,10] phenanthroline], have been successfully synthesized and fully characterized by H-1 NMR, C-13 NMR, IR, GC-MS, elemental analysis, UV-Vis and cyclic voltammetry (CV). Meanwhile, the electronic structure and spectroscopic features of IDIMPhen-Re have been investigated using the density functional theory (DFT) and time-dependent DFT methods. Based on the calculated results, the experiment data are explained in great detail. The calculated orbital energies of the HOMO and LUMO of IDIMPhen-Re are in reasonable agreement with those obtained from the electrochemical measurements. The lowest lying singlet -> singlet absorption band of IDIMPhen-Re, corresponding to the prominent absorption peak at 447 nm observed in experiments, should be assigned to the pure HOMO -> LUMO transition. The calculated IP and EA show that IDIMPhen-Re possesses the good hole-transfer ability and the balanced transport of electrons and holes is more accessible compared with its analogue Phen-Re. (C) 2012 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.01.001