| 186421-59-0

• CAS: 186421-59-0
• 化学式: C₁₆H₁₅Br₄NO₃Ru
• 分子量: 689.986
• InChiKey: OPYGUWSMMQXDGX-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] 、 四溴儿茶酚 在 KOH 作用下， 以 甲醇 为溶剂， 以85%的产率得到
  参考文献：
  名称：

  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

  摘要：

  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.

  DOI：

  10.1016/s0020-1693(96)05120-1