mer-[Ru(methanol)(2,2'-bipyridine)Cl3] | 1262587-30-3

• 英文名称: mer-[Ru(methanol)(2,2'-bipyridine)Cl3]
• 英文别名: mer-[Ru(MeOH)(bpy)Cl3]；[RuCl3(2,2′-bipyridine)(methanol)]；[RuCl₃(2,2′-bipyridine)(methanol)]；[RuCl₃(bpy)(CH₃OH)]；[Ru(2,2'-bipyridine)(MeOH)Cl3]；(2,2'-bipy)RuCl3(CH3OH)
• CAS: 1262587-30-3；856661-68-2
• 化学式: C₁₁H₁₂Cl₃N₂ORu
• 分子量: 395.658
• InChiKey: YCRBCRDQBPHODV-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  mer-[Ru(methanol)(2,2'-bipyridine)Cl3] 、 4',4'''',4'''''''-(2,4,6-Trimethylbenzene-1,3,5-triyl)tri-2,2':6',2''-terpyridine 在 N-乙基吗啉 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 15.0h， 以75%的产率得到
  参考文献：
  名称：

  [Ru（tpy）（bpy）X] n +（X = Cl，H 2 O; n = 1，2）的新三核树枝状配合物，可增强水氧化作用和光驱动的醇氧化作用

  摘要：

  具有[Ru（tpy）（bpy）（Cl）] +（tpy = 2,2'：6'，2''-叔吡啶; bpy = 2,2'-联吡啶）的对称三核钌络合物，通过2,4， 5-三甲基苯很容易制备。该配合物显示出有效的化学水氧化作用，以及醇对水中相应醛的光驱动氧化活性。当氯-由H代替2 O，将得到的复合物表现出超过在O增加两倍2与它的父复杂相比进化活性。而且，与具有H 2 O配体的单核配合物的等摩尔钌量相比，具有共轭配体基序的三核钌配合物还显示出水氧化活性的两倍增加。

  DOI：

  10.1016/j.catcom.2015.05.005
• 作为产物：
  描述：

  甲醇 、 2,2'-联吡啶 、 ruthenium(III) chloride trihydrate 反应 5.0h， 生成 mer-[Ru(methanol)(2,2'-bipyridine)Cl3]
  参考文献：
  名称：

  [Ru（tpy）（bpy）X] n +（X = Cl，H 2 O; n = 1，2）的新三核树枝状配合物，可增强水氧化作用和光驱动的醇氧化作用

  摘要：

  具有[Ru（tpy）（bpy）（Cl）] +（tpy = 2,2'：6'，2''-叔吡啶; bpy = 2,2'-联吡啶）的对称三核钌络合物，通过2,4， 5-三甲基苯很容易制备。该配合物显示出有效的化学水氧化作用，以及醇对水中相应醛的光驱动氧化活性。当氯-由H代替2 O，将得到的复合物表现出超过在O增加两倍2与它的父复杂相比进化活性。而且，与具有H 2 O配体的单核配合物的等摩尔钌量相比，具有共轭配体基序的三核钌配合物还显示出水氧化活性的两倍增加。

  DOI：

  10.1016/j.catcom.2015.05.005

文献信息

• Computational Modeling of the Triplet Metal-to-Ligand Charge-Transfer Excited-State Structures of Mono-Bipyridine–Ruthenium(II) Complexes and Comparisons to their 77 K Emission Band Shapes
  作者：Richard L. Lord、Marco M. Allard、Ryan A. Thomas、Onduro S. Odongo、H. Bernhard Schlegel、Yuan-Jang Chen、John F. Endicott

  DOI：10.1021/ic300935k

  日期：2013.2.4

  indicates that there are more than a dozen important distortion modes including metal–ligand modes (low frequency; lf) as well as predominately bpy modes (medium frequency; mf), and it simulates the observed 77 K emission spectral band shapes of selected complexes very well. This modeling shows that the relative importance of the mf modes increases very strongly as the T0 energy increases. Furthermore

  计算最低能量的三重态金属向钌（II）-联吡啶（Ru-bpy）配合物的配体电荷转移（3 MLCT = T 0）激发态的畸变的一种计算方法用于解释大变化的模式在具有不同辅助配体的配合物的实验性77 K发射光谱中发现的电子振动边带振幅（L）。单联吡啶，[Ru（L）4 bpy] m +配合物旨在简化分析。这类配合物的已知发射能范围随着配合物的77 K光谱得以扩展，其中（L）4 =双丙酮基丙酮酸酯（发射发生在大约12000 cm –1处））和1,4,8,11-四硫代环十四烷和四乙腈（在约21000 cm –1处开始发射）；对于其中的第一个，没有解决任何电子振动边带，但它们主导了后两个的光谱。Franck-Condon近似内的激发态畸变的计算模型表明，有十多种重要的畸变模式，包括金属-配体模式（低频；lf）以及主要是bpy模式（中频；mf），以及它很好地模拟了所选配合物的77 K发射光谱带形状。该模型表明，随着T
• Soluble Redox-Active Polymetallic Chains [{Ru⁰(CO)(L)(bpy)}^<i>m</i>]_<i>n</i> (bpy = 2,2′-bipyridine, L = PrCN, Cl⁻; <i>m</i> = 0, −1): Electrosynthesis and Characterization
  作者：František Hartl、Anna K. Renfrew、Frédéric Lafolet、Taasje Mahabiersing、Maria José Calhorda、Sylvie Chardon-Noblat、Matti Haukka、Alain Deronzier

  DOI：10.1021/ic9008043

  日期：2009.9.7

  Electrochemical and spectroelectrochemical techniques were employed to study in detail the formation and so far unreported spectroscopic properties of soluble electroactive molecular chains with nonbridged metal-metal backbones, namely, [Ru-0(CO)(PrCN)(bpy)}(m)](n) (m = 0, -1) and [Ru-0(CO)(bpy)Cl}(m)](n) (m = -1, -2; bpy = 2,2'-bipyridine). The precursors cis-(Cl)-[Ru-II(CO)(MeCN)(bpy)Cl-2] (in PrCN) and mer-[Ru-II(CO)(bpy)Cl-3](-) (in tetrahydrofuran (THF) and PrCN) undergo one-electron reductions to reactive radicals [Ru-II(CO)(MeCN)(bpy(center dot-))Cl-2](-) and [Ru-II(CO)(bpy(center dot-))Cl-3](2-), respectively. Both [bpy(center dot-)]-containing species readily electropolymerize on concomitant dissociation of two chloride ligands and consumption of a second electron. Along this path, mer-to-fac isomerization of the bpy-reduced trichlorido complex (supported by density functional theory calculations) and a concentration-dependent oligomerization process contribute to the complex reactivity pattern. In situ spectroelectrochemistry (IR, UV/vis a has revealed that the charged polymer [Ru-0(CO)(bpy)Cl}(-)](n) is stable in THF, but in PrCN it converts readily to [Ru-0(CO)(PrCN)(bpy)](n). An excess of chloride ions retards this substitution at low temperatures. Both polymetallic chains are completely soluble in the electrolyte solution and can be reduced reversibly to the corresponding [bpy(center dot-)]-containing species.
• Ruthenium Complexes with Chiral Bis-Pinene Ligands: an Array of Subtle Structural Diversity
  作者：Lydia Vaquer、Albert Poater、Jonathan De Tovar、Jordi García-Antón、Miquel Solà、Antoni Llobet、Xavier Sala

  DOI：10.1021/ic302678b

  日期：2013.5.6

  A new chiral derivative of the N,N-bis(2-pyridylmethyl)ethylamine (bpea) ligand, Me-pinene[5,6]bpea [(-)-L1], has been prepared from a new aldehyde building block [Me-pinene-aldehyde, (-)-4] arising from the monoterpene chiral pool. The tridentate (-)-L1 ligand has been employed to prepare a new set of Ru-Cl complexes in combination with didentate 2,2'-bipyridine (bpy) with the general formula [RuCl((-)-L1)(bpy)](+). These complexes have been characterized in solution by cyclic voltammetry, UV-vis, and 1D and 2D NMR spectroscopy. Isomeric mixtures of trans,fac-C1a and anti,mer-C1c compounds are formed when (-)-L1 is reacted with a [Ru(bpy)(MeOH)Cl-3] precursor. Density functional theory calculations of all of the potential isomers of this reaction have been performed in order to interpret the experimental results in terms of electronic and steric effects and also to unravel the observed isomerization pathway between anti,mer-C1c and trans,fac-C1a.