[Ru(diethyl-2,2’-bipyridine-4,4’-dicarboxyate)(p-cymene)Cl]+Cl- | 1246352-97-5

• 英文名称: [Ru(diethyl-2,2’-bipyridine-4,4’-dicarboxyate)(p-cymene)Cl]+Cl-
• 英文别名: [Ru(diethyl-2,2’-bipyridine-4,4’-dicarboxyate)(p-cymene)Cl]⁺Cl^-；[(p-cymene)Ru(4,4′-diethylester-2,2′-bipyridine)Cl]Cl；[Ru(dcbpy)(p-cymene)-Cl]Cl；Ru(p-cymene)(4,4'-(COOEt)2-2,2'-bipyridyl)Cl
• CAS: 1246352-97-5
• 化学式: C₂₆H₃₀ClN₂O₄Ru*Cl
• 分子量: 606.511
• InChiKey: KRZZTMDUYOZABC-UHFFFAOYSA-L

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：

  [Ru(diethyl-2,2’-bipyridine-4,4’-dicarboxyate)(p-cymene)Cl]+Cl- 、 5-(5-(5-hexyl-2-thiophenyl)isoquinolinyl)-3-trifluoromethyl pyrazole 在 potassium acetate 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 为溶剂， 反应 3.0h， 以78%的产率得到
  参考文献：
  名称：

  与染料敏化太阳能电池兼容的分子工程化Ru（II）增敏剂与钴（II / III）氧化还原介体兼容

  摘要：

  合成了无硫氰酸盐的异喹唑基吡唑啉化物Ru（II）配合物，并将其用作染料敏化太阳能电池（DSC）中的敏化剂。与大多数其他成功的Ru敏化剂不同，使用了Co基电解质，在模拟的日光强度为100 mW cm –2的情况下，记录效率为9.53％。具体来说，染料51-57dht.1和基于Co（phen）3的电解质导致J SC的测量值为13.89 mA cm –2，V OC900 mV的FF和0.762的FF产生9.53％的效率。器件性能的改善是通过在异喹啉亚基上包含2-己基噻吩单元，以及延长吡唑酸酯螯合基团上的全氟烷基链来实现的，这在使用Co基电解质时起到了增加光吸收和降低重组效果的作用。如本研究所示，带有空间要求的配体的Ru（II）敏化剂可以成功地利用重要的Co电解质和高性能。

  DOI：

  10.1021/acs.inorgchem.6b00427
• 作为产物：
  描述：

  [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂ 、 2,2’-联吡啶-4,4’-二甲酸乙酯 以 甲醇 为溶剂， 生成 [Ru(diethyl-2,2’-bipyridine-4,4’-dicarboxyate)(p-cymene)Cl]+Cl-
  参考文献：
  名称：

  与染料敏化太阳能电池兼容的分子工程化Ru（II）增敏剂与钴（II / III）氧化还原介体兼容

  摘要：

  合成了无硫氰酸盐的异喹唑基吡唑啉化物Ru（II）配合物，并将其用作染料敏化太阳能电池（DSC）中的敏化剂。与大多数其他成功的Ru敏化剂不同，使用了Co基电解质，在模拟的日光强度为100 mW cm –2的情况下，记录效率为9.53％。具体来说，染料51-57dht.1和基于Co（phen）3的电解质导致J SC的测量值为13.89 mA cm –2，V OC900 mV的FF和0.762的FF产生9.53％的效率。器件性能的改善是通过在异喹啉亚基上包含2-己基噻吩单元，以及延长吡唑酸酯螯合基团上的全氟烷基链来实现的，这在使用Co基电解质时起到了增加光吸收和降低重组效果的作用。如本研究所示，带有空间要求的配体的Ru（II）敏化剂可以成功地利用重要的Co电解质和高性能。

  DOI：

  10.1021/acs.inorgchem.6b00427

文献信息

• Photoacidic and Photobasic Behavior of Transition Metal Compounds with Carboxylic Acid Group(s)
  作者：Ryan M. O’Donnell、Renato N. Sampaio、Guocan Li、Patrik G. Johansson、Cassandra L. Ward、Gerald J. Meyer

  DOI：10.1021/jacs.6b00454

  日期：2016.3.23

  Excited state proton transfer studies of six Ru polypyridyl compounds with carboxylic acid/carboxylate group(s) revealed that some were photoacids and some were photobases. The compounds [Ru(II)(btfmb)2(LL)](2+), [Ru(II)(dtb)2(LL)](2+), and [Ru(II)(bpy)2(LL)](2+), where bpy is 2,2'-bipyridine, btfmb is 4,4'-(CF3)2-bpy, and dtb is 4,4'-((CH3)3C)2-bpy, and LL is either dcb = 4,4'-(CO2H)2-bpy or mcb =

  六种具有羧酸/羧酸酯基团的 Ru 多吡啶基化合物的激发态质子转移研究表明，一些是光酸，一些是光碱。化合物[Ru(II)(btfmb)2(LL)](2+)、[Ru(II)(dtb)2(LL)](2+)和[Ru(II)(bpy)2(LL) )](2+)，其中 bpy 是 2,2'-联吡啶，btfmb 是 4,4'-(CF3)2-bpy，dtb 是 4,4'-((CH3)3C)2-bpy，和LL 是 dcb = 4,4'-(CO2H)2-bpy 或 mcb = 4-(CO2H),4'-(CO2Et)-2,2'-bpy，被合成和表征。这些化合物在可见光区和室温光致发光 (PL) 中表现出强烈的金属到配体电荷转移 (MLCT) 吸收带，具有长 τ > 100 ns 激发态寿命。mcb 化合物具有非常相似的基态 pKa，为 2.31 ± 0.07，及其表征能够准确测定常用 dcb 配体的两个 pKa 值，pKa1
• Ruthenium sensitizer with a thienylvinylbipyridyl ligand for dye-sensitized solar cells
  作者：Ze Yu、Hussein Moien Najafabadi、Yunhua Xu、Kazuteru Nonomura、Licheng Sun、Lars Kloo

  DOI：10.1039/c1dt10210a

  日期：——

  A new ruthenium bipyridyl complex, coded as YX360, incorporating a conjugated thienylvinylbipyridyl ligand, cis-Ru(dtbpy)(dcbpy)(NCS)2 [dtbpy = 4,4′-di(thienylvinyl)-2,2′-bipyridyl; dcbpy = 4,4′-dicarboxy-2,2′-bipyridyl], has been synthesized and studied as a dye in dye-sensitized solar cells (DSCs). The new dye is compared to its precursor N719, which is one of the best ruthenium-based sensitizers known so far. In the dye YX360 the lowest metal-to-ligand charge-transfer (MLCT) band is red-shifted by 10 nm and the molar extinction coefficient is dramatically increased as compared to N719. The reason can largely be attributed to the introduction of the extended π-conjugation unit to the ruthenium complex. Correspondingly, the incident photon-to-current conversion efficiency (IPCE) spectra of solar cells containing the dye YX360 show relatively higher values in the plateau region and a wider absorption spectrum relative to those of the dye N719. The effect is most pronounced for thinner TiO2 films, for which comparable overall conversion efficiencies were obtained. However, as the TiO2 film thickness is increased, DSCs containing N719 show superior conversion efficiencies. Although YX360 typically renders better short-circuit currents, the open-circuit voltage is suppressed because of larger electron recombination losses at the TiO2/dye/electrolyte interface. The results highlight that an extended aromatic ligand system in a sensitizing dye on the one hand improved light absorption, but on the other hand more efficiently loses photoelectrons through a recombination pathway via the dye to the electrolyte.

  一种新的钌联吡啶配合物，编码为YX360，包含共轭的噻吩乙烯基联吡啶配体，cis-Ru(dtbpy)(dcbpy)(NCS)2 [dtbpy = 4,4'-双(噻吩乙烯基)-2,2'-联吡啶；dcbpy = 4,4'-二羧基-2,2'-联吡啶]，已被合成并作为染料用于染料敏化太阳能电池（DSCs）中研究。这种新型染料与目前最好的钌基敏化剂之一N719进行了比较。在染料YX360中，最低的金属到配体的电荷转移（MLCT）带红移了10 nm，且摩尔消光系数相比N719显著提高。这主要归因于在钌配合物中引入了扩展的π-共轭单元。相应地，含有染料YX360的太阳能电池的入射光子-电流转换效率（IPCE）光谱在平台区域显示出相对较高的值和更宽的吸收谱，相对于染料N719。对于更薄的金红石膜，效果最为显著，总体转换效率相当。然而，随着金红石膜厚度的增加，含有N719的DSCs显示出更高的转换效率。尽管YX360通常产生更好的短路电流，但由于在TiO2/染料/电解质界面电子复合损失更大，开路电压受到抑制。结果表明，在敏化染料中，扩展的芳香族配体系统一方面改善了光吸收，但另一方面更有效地通过染料到电解质的复合途径失去了光电子。
• Six-coordinated ruthenium complex
  申请人：National Tsing Hua University

  公开号：US08779134B1

  公开（公告）日：2014-07-15

  A six-coordinated ruthenium complex is represented by the following formula (I): RuL1L2L3  (I) wherein L1 represents a 2,2′-bipyridine-based bidentate ligand having at least two functional groups selected from COOH, a carboxylate group and the combination thereof; and L2 and L3 independently represent a 1-(haloalkylpyrazole)-isoquinoline-based bidentate ligand of formula (II) or formula (III).

  一种六配位的钌配合物可用以下公式（I）表示：RuL1L2L3  (I)，其中L1代表至少有两个功能基团的2,2'-联吡啶双齿配体，所述功能基团选自COOH、羧基或其组合；L2和L3分别代表公式（II）或公式（III）中的1-(卤代烷基吡唑)-异喹啉双齿配体。
• Effective and Selective Ru(II)-Arene Complexes Containing 4,4′-Substituted 2,2′ Bipyridine Ligands Targeting Human Urinary Bladder Cancer Cells
  作者：Mathiyan Muralisankar、Jun-Ru Chen、Jebiti Haribabu、Shyue-Chu Ke

  DOI：10.3390/ijms241511896

  日期：——

  other metallodrugs, cisplatin causes severe side effects for its general toxicity. Organoruthenium is known for its structural stability, good anticancer activity, and possible low general toxicity. Here, we have prepared and characterized a series of water-soluble ruthenium-arene complexes with N,N′-chelating ligands: [Ru(II)-η6-arene-(4,4′-(X)2-2,2′-bipyridine)Cl]Cl (arene = p-cymene, X = C4H9 (1), COOH

  基于顺铂的化疗是膀胱癌的常见治疗方案，膀胱癌是一种危及生命的癌症，全球每年新增病例超过 500,000 例。与许多其他金属药物一样，顺铂因其一般毒性而导致严重的副作用。有机钌以其结构稳定性、良好的抗癌活性和可能较低的一般毒性而闻名。在这里，我们制备并表征了一系列具有 N,N'-螯合配体的水溶性钌-芳烃配合物：[Ru(II)-η6-芳烃-(4,4'-(X)2-2,2 '-联吡啶)Cl]Cl（芳烃 = 对伞花烃，X = C4H9 (1)、COOH (2)、COOCH3 (3)、COOC2H5 (4)；芳烃 = 苯，X = (5)、COOCH3 (6) ），COOC2H5 (7))。使用单晶 X 射线衍射、紫外-可见光、红外、1H NMR 和 MALDI-TOF MS 光谱仔细表征这些复合物。它们的 DFT 计算结构和热力学性质与实验观察结果一致。由分子对接模拟支持的 CTDNA 和 BSA
• Diastereoisomers of Ruthenium Dyes with Unsymmetric Ligands for DSC: Fundamental Chemistry and Photovoltaic Performance
  作者：Jheng-Ying Li、Chia Lee、Chia-Yuan Chen、Wen-Long Lee、Ren Ma、Chun-Guey Wu

  DOI：10.1021/acs.inorgchem.5b01967

  日期：2015.11.2

  A new thiocyanic acid-free ruthenium sensitizer, CYC-B29, containing two unsymmetrical ancillary ligands, was synthesized, and its three diastereoisomers CYC-B29-CC, CYC-B29-TT, and CYC-B29-CT with significantly different optical, electronic, and electrochemical properties were carefully separated. CYC-B29-TT with the smallest size has the strongest absorption coefficient of the MLCT band, the shortest gimel(max), the lowest highest occupied molecular orbital level and the highest dye loading. Therefore, dye-sensitized solar cell based on CYC-B29-TT has the highest efficiency, which is two times higher than that of CYC-B29-CC-sensitized device and 10% higher than that of N719-based cell. Time-dependent density functional theory-calculated transition bands for the three isomers are not identical, and only CYC-B29-TT has the calculated transition bands close to the experimental absorption profile. Although the calculated transition bands for CYC-B29-CC and CYC-B29-CT are not consistent with the experimental data, the ground-state vertical excitation energy with oscillator strength and electron-density difference map data combining with the dye loading predict correctly the order of the photocurrent for the three isomers sensitized devices.