[Ru(p-cymene)(5-(3-thienyl)-4,6-dipyrin)Cl] | 1355974-76-3

• 英文名称: [Ru(p-cymene)(5-(3-thienyl)-4,6-dipyrin)Cl]
• CAS: 1355974-76-3
• 化学式: C₂₃H₂₃ClN₂RuS
• 分子量: 496.038
• InChiKey: MOYNDVMPSGCULB-GTDSVJRGSA-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：

  ammonium hexafluorophosphate 、 [Ru(p-cymene)(5-(3-thienyl)-4,6-dipyrin)Cl] 、 2,2'-联吡啶-4,4'-二甲酸甲酯 在 AgNO₃ 作用下， 以 甲醇 为溶剂， 以76%的产率得到[Ru(4,4'-bis(methoxycarbonyl)-2,2'-bipyridine)2(5-(3-thienyl)-4,6-dipyrrin)]PF6*2H2O
  参考文献：
  名称：

  Synthesis of Panchromatic Ru(II) Thienyl-Dipyrrin Complexes and Evaluation of Their Light-Harvesting Capacity

  摘要：

  Ru(II) complexes with 5-(3-thienyl)-4,6-dipyrtin (3-TDP), containing 2,2'-bipyridine (bpy) or 4,4'-bis(methoxycarbonyl)-2,2'-bipyridine (dcmb) as coligands, have been prepared and extensively characterized. Crystal structure determination of [Ru(bpy)(2)(3-TDP)]PF6 (1a) and [Ru(bpy)(3-TDP)(2)] (2) reveals that the 3-thienyl substituent is rotated with respect to the plane of the dipyrrinato moiety. These complexes, as well as [Ru(bpy)(2)(3-TDP)PF6 (1b), act as panchromatic light absorbers in the visible range, with two strong absorption bands observable in each case. A comparison to known Ru(II) complexes and quantum-chemical calculations at the density functional theory (DFT) level indicate that the lower-energy band is due to metal-to-ligand charge transfer (MLCT) excitation, although the frontier occupied metal-based molecular orbitals (MOs) contain significant contributions from the 3-TDP moiety. The higher energy band is assigned to the pi-pi* transition of the 3-TDP ligand. Each complex exhibits an easily accessible one-electron oxidation. According to DFT calculations and spectroelectrochemical experiments, the first oxidation takes place at the Ru-II center in 1a, but is shifted to the 3-TDP ligand in 1b. An analysis of MO energy diagrams suggests that complex 1b has potential to be used for light harvesting in the dye-sensitized (Gratzel) solar cell.

  DOI：

  10.1021/ic2019204