mer-[RuCl3(tetramethylene sulfoxide)(2,2'-bipyridine)] | 844872-86-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: mer-[RuCl3(tetramethylene sulfoxide)(2,2'-bipyridine)]
• 英文别名: mer-[RuCl3(TMSO)(bpy)]；mer-[RuCl3(TMSO)(2,2'-bipyridine)]；2-Pyridin-2-ylpyridine;thiolane 1-oxide;trichlororuthenium
• CAS: 844872-86-2
• 化学式: C₁₄H₁₆Cl₃N₂ORuS
• 分子量: 467.789
• InChiKey: QSYUDNSOWKEQHI-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  4.74
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  62.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  mer-[RuCl3(tetramethylene sulfoxide)(2,2'-bipyridine)] 、 一氧化碳 以 1,2-二氯乙烷 为溶剂， 以54%的产率得到mer-[RuCl2(TMSO)(CO)(2,2'-bipyridine)]
  参考文献：
  名称：

  Synthesis of mer-[RuCl3(DMSO)(bpy)], reactivity and electrochemistry of mer-[RuCl3(DMSO)(bpy)] and mer-[RuCl3(TMSO)(bpy)] complexes

  摘要：

  [H(DMSO)(2)][trans-RuCl4(DMSO)(2)] (1) reacts with 2,2'-bipyridine in ethanol at room temperature resulting in the formation of a major compound, mer-[RuCl3(DMSO)(bpy)] (bpy = 2,2'-bipyridine) 3 and a known minor compound, cis-[RuCl2(DMSO)(4)] (4). The compounds 3 and 4 are formed via an anticipated intermediate mer-[RuCl3(DMSO)(3)] (2). The reaction of 3 and mer-[RuCl3(TMSO)(bpy)] (5) with small molecules like imidazole, carbon monoxide and KSCN yield, mer-[RuCl3(bpy)(im)] center dot 2DMSO (im = imidazole) (6) and cis-[RUCl2(TMSO)(CO)(bpy)] (7), cis-[RuCl2(DMSO)(CO)(bpy)] (8) and K[RuCl3(bpy)(SCN)] (9), respectively. The formations of 3, 6 and 7 have been authenticated by single crystal structure determinations. Compound 6 is formed by the substitution of DMSO or TMSO from 3 and 5, respectively, whereas 7 and 8 are formed by unprecedented one-electron reductions of 5 and 3. The reactions of 3 and 5 with KSCN resulted in the same compound, K[RuCl3(NCS)(bpy)] (9). DFT calculations were performed to distinguish whether the thiocyanate ligand is bound to ruthenium through S or N. In the ruthenium bipyridine systems, the HOMO contains ruthenium d-orbitals and the LUMO is typically pi*-orbitals of the bipyridine ring. Complexes 3, 6 and 7 are redox active in acetone and DMSO solvent showing prominent a reduction peak and corresponding oxidation peak. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.08.016
• 作为产物：
  描述：

  2,2'-联吡啶 、 [(tetramethylene sulfoxide)H]+[trans-Ru(tetramethylene sulfoxide-S)2Cl4]- 在 tetramethylene sulfoxide 作用下， 以 丙酮 为溶剂， 以99%的产率得到mer-[RuCl3(tetramethylene sulfoxide)(2,2'-bipyridine)]
  参考文献：
  名称：

  Unexpected formation and structure elucidation of mer-[RuCl3(TMSO)(bpy)] derived from [H(TMSO)][trans-RuCl4(TMSO)2] under mild condition

  摘要：

  Treatment of [H(TMSO)][trans-RUCl4(TMSO)(2)] (1) with 2,2'-bipyridine (bpy) in ethanol at room temperature resulted an unknown mer-[RuCl3(TMSO)(bpy)] (3) and a known cis-[RuCl2(TMSO)(4)] (4) (TMSO = tetramethylene sulfoxide) complexes. The 3 was obtained by the substitution with bpy in mer-[RuCl3(TMSO)(3)] (2), whereas 4 was obtained by one-electron reduction of 2, suggesting that 2 is a precursor for both 3 and 4. The structure of 3 was determined by single crystal X-ray diffraction. The reaction is a new synthetic procedure for 3 and/or 3 and 4 in mild reaction conditions from the anionic complex 1. It involves simultaneous substitution and redox reaction. This is the first known example of precisely characterized Ru(III)-chloride-TMSO-bpy-complex derived from anionic [H(TMSO)][trans-RuCl4(TMSO)(2)] at room temperature. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.09.040