[Ru(bpy)2(3,4,7,8-tetramethyl-1,10-phenanthroline)](PF6)2 | 88000-77-5

• 英文名称: [Ru(bpy)2(3,4,7,8-tetramethyl-1,10-phenanthroline)](PF6)2
• 英文别名: [(2,2'-bipyridine)2Ru((CH3)4C12H4N2)](PF6)2；[Ru(bpy)₂(3,4,7,8-tetramethyl-1,10-phenanthroline)](PF₆)₂
• CAS: 88000-77-5
• 化学式: C₃₆H₃₂N₆Ru*2F₆P
• 分子量: 939.689
• InChiKey: IJHSXDJZPKBMFQ-UHFFFAOYSA-N

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：

  六氟磷酸钾 、 2,4,7,9-Tetramethyl-[1,10]phenanthrolin 、 cis-dichlorobis(2,2’-bipyridine)ruthenium(II) 以 乙二醇 为溶剂， 反应 0.12h， 以52%的产率得到[Ru(bpy)2(3,4,7,8-tetramethyl-1,10-phenanthroline)](PF6)2
  参考文献：
  名称：

  Transition states of the 3MLCT to 3MC conversion in Ru(bpy)2(phen derivative)2+ complexes

  摘要：

  Electronic structures of ruthenium complexes [Ru(bpy)(2)(L)](2+) were studied by DFT calculations, where bpy is 2,2'-bipyridine and L's are 1,10-phenanthroline (phen) derivatives. They are parent (1) and eight complexes with L = 4-phenyl-phen (2), 4,7-diphenyl-phen (3), 2,9-dimethyl-4,7-diphenyl-phen (4), 2, 9-dimethyl-phen (5), 3,4,7,8-tetramethyl-phen (6), 5-amino-phen (7), 5-methyl-phen (8), and 3-phenylethynyl-phen (9). Those complexes except 7, and 9 were prepared and characterized.Three triplet (called here (MLCT)-M-3, (MC1)-M-3 and (MC2)-M-3) states were obtained in all the complexes. (MC1)-M-3 and (MC2)-M-3 states were found to have the elongated Ru-N bonds and large spin densities on Ru2+. The geometry optimization of the triplet state of ruthenium complexes leads to the elongation of two trans Ru N bonds confirming the (MC)-M-3 character. The correlation between quantum yields and ((MLCT)-M-3 - (MC2)-M-3) energy gaps was examined and discussed. Successive conversion paths of ((MLCT)-M-3 -> (MC1)-M-3) and ((MC1)-M-3 -> (MC2)-M-3) of 1 and 5 were determined. Their activation energies were calculated to be very small. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2015.04.011