[RuCp*(3,4,5,6-tetrachlorocatecholate)(NO)] | 186421-58-9

• 英文名称: [RuCp*(3,4,5,6-tetrachlorocatecholate)(NO)]
• CAS: 186421-58-9
• 化学式: C₁₆H₁₅Cl₄NO₃Ru
• 分子量: 512.182
• InChiKey: RGSFKLGTBQADDL-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

• 作为产物：
  描述：

  [(η5-C5Me5)Ru(NO)Cl2] 、 四氯邻苯二酚 在 potassium hydroxide 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以99.6%的产率得到[RuCp*(3,4,5,6-tetrachlorocatecholate)(NO)]
  参考文献：
  名称：

  络合物[M（C5Me5）（Q）（NO）] n，M = Ru或Os，Q = o-喹诺酮类中多个氧化还原位点的分析

  摘要：

  具有M = Ru或Os的中性络合物[M II（C 5 Me 5）（Q 2−）（NO +）]和具有3,5-二叔丁基（dtbc）或3,4的儿茶酚Q 2−确定了5,5,6-四氯取代基（tcc），并标明了其氧化和电荷状态。在DFT计算的支持下，对可逆电子转移进行了光谱电化学分析（EPR，UV-vis-NIR，IR）。在亚硝酰基配体上观察到[Ru（C 5 Me 5）（tcc）（NO）]可逆还原，生成NO自由基络合物[Ru II（C 5 Me 5）（tcc 2−）（NO）。）] -，而逐步氧化会生成邻半醌阳离子[M II（C 5 Me 5）（Q .-）（NO +）] +和指示剂。金属分别保持在稳定的低旋转d 6状态，即Ru II和Os II。发现氧化还原电势在很大程度上取决于Q n上的供体或受体取代模式。

  DOI：

  10.1002/zaac.202000420

文献信息

• Cp∗Ru(NO) (catecholate) compounds. Synthesis, redox behavior, extended Hückel molecular orbital calculations, and X-ray diffraction structure of the pentamethylcyclopentadienylruthenium complex Cp∗Ru(NO) (2,3-naphthalenediolate)·CH2Cl2
  作者：Kaiyuan Yang、Jeffery A. Martin、Simon G. Bott、Michael G. Richmond

  DOI：10.1016/s0020-1693(96)05120-1

  日期：1997.1

  Eight new catecholate- and naphthalenediolate-substituted pentamethylcyclopentadienylruthenium compounds have been prepared from the reaction between Cp*Ru(NO)Cl-2 and the appropriate aromatic diol in methanolic KOH. Each new compound has been isolated and fully characterized in solution by IR and NMR (H-1 and C-13) spectroscopy, in addition to X-ray diffraction analysis which has established the solid-state structure of the naphthalenediolate compound Cp*Ru(NO) (2,3-O2C10H6). Cp*Ru(NO) (2,3-O2C10H6) crystallizes, as the CH2Cl2 solvate, in the monoclinic space group P2(1)/n with a=11.0176(8), b=16.041(2), c=13.0504(9) Angstrom, beta=112.024(6)degrees, V=2138.1(3) Angstrom(3) and Z=4. Full-matrix least-squares refinement yielded R=0.0376 for 1893 (I>3 sigma(I)) reflections. Cyclic voltammetric studies have been carried out, and two redox responses were observed, assignable to the 0/1- and 0/1+ redox couples. Whereas the reduction wave in each of the compounds is essentially independent of the nature of the ancillary diolate ligand, the stability of the oxidation couple is modulated by the electronic properties of the diolate ligand. The molecular orbital properties of several model CpRu(NO)(diolate) compounds were explored by extended Huckel calculations. The calculated HOMO and LUMO energies of each compound displayed good agreement with the cyclic voltammetry data, allowing for generalizations to be made concerning the site of electron addition to and electron removal from the new Cp*Ru(NO)(diolate) compounds.