[Ru(4,6-dimethyl-1,3-di-2-pyridylbenzene(-1H))(2,6-bis(1-methylbenzimidazol-2-yl)pyridine)]PF6 | 1353654-01-9

• 英文名称: [Ru(4,6-dimethyl-1,3-di-2-pyridylbenzene(-1H))(2,6-bis(1-methylbenzimidazol-2-yl)pyridine)]PF6
• CAS: 1353654-01-9
• 化学式: C₃₉H₃₂N₇Ru*F₆P
• 分子量: 844.764
• InChiKey: YJIRWODCMFEMOI-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-(2,4-二甲基-5-吡啶-2-基苯基)吡啶 、 Ru(2,6-bis(1-methylbenzimidazol-2-yl)pyridine)Cl3 在 silver trifluoromethanesulfonate 作用下， 以 正丁醇 为溶剂， 以20%的产率得到[Ru(4,6-dimethyl-1,3-di-2-pyridylbenzene(-1H))(2,6-bis(1-methylbenzimidazol-2-yl)pyridine)]PF6
  参考文献：
  名称：

  Tuning of Redox Potentials by Introducing a Cyclometalated Bond to Bis-tridentate Ruthenium(II) Complexes Bearing Bis(N-methylbenzimidazolyl)benzene or -pyridine Ligands

  摘要：

  A series of asymmetrical bis-tridentate cyclometalated complexes including [Ru(Mebib)(Mebip)](+), [Ru-(Mebip)(dpb)](+), [Ru(Mebip)(Medpb)](+), and [Ru(Mebib)(tpy)](+) and two bis-tridentate noncyclometalated complexes [Ru(Mebip)(2)](2+) and [Ru(Mebip)(tpy)](2+) were prepared and characterized, where Mebib is bis(N-methylbenzimidazolyl)benzene, Mebip is bis(N-methylbenzimidazolyl)pyridine, dpb is 1,3-di-2-pyridylbenzene, Medpb is 4,6-dimethyl-1,3-di-2pyridylbenzene, and tpy is 2,2':6',2 ''-terpyridine. The solid-state structure of [Ru(Mebip)(Medpb)](+) is studied by X-ray crystallographic analysis. The electrochemical and spectroscopic properties of these ruthenium complexes were studied and compared with those of known complexes [Ru(tpy)(dpb)](+) and [Ru(tpy)2](2+). The change of the supporting ligands and coordination environment allows progressive modulation of the metal-associated redox potentials (Ru-II/III) from +0.26 to +1.32 V vs Ag/AgCl. The introduction of a ruthenium cyclometalated bond in these complexes results in a significant negative potential shift. The Ru-II/III potentials of these complexes were analyzed on the basis of Lever's electrochemical parameters (E-L). Density functional theory (DFT) and time-dependent DFT calculations were carried out to elucidate the electronic structures and spectroscopic spectra of complexes with Mebib or Mebip ligands.

  DOI：

  10.1021/ic2016885