trans(I,I)-[RuI2(CO)2(2,2'-bipyridine)] | 29145-94-6

• 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: trans(I,I)-[RuI2(CO)2(2,2'-bipyridine)]
• 英文别名: carbon monoxide;2-pyridin-2-ylpyridine;ruthenium(2+);diiodide
• CAS: 29145-94-6；469886-19-9
• 化学式: C₁₂H₈I₂N₂O₂Ru
• 分子量: 567.087
• InChiKey: OGUXRLYCXDRXDQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.93
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  27.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  trans(I,I)-[RuI2(CO)2(2,2'-bipyridine)] 在 碘甲烷 作用下， 以 四氢呋喃 为溶剂， 以10-40的产率得到
  参考文献：
  名称：

  Nieuwenhuis, Heleen A.; Stufkens, Derk J.; Oskam, Ad, Inorganic Chemistry, 1994, vol. 33, # 15, p. 3212 - 3217

  摘要：

  DOI：
• 作为产物：
  描述：

  在 2,2'-联吡啶 作用下， 以 甲苯 为溶剂， 以68%的产率得到trans(I,I)-[RuI2(CO)2(2,2'-bipyridine)]
  参考文献：
  名称：

  Nieuwenhuis, Heleen A.; Stufkens, Derk J.; Oskam, Ad, Inorganic Chemistry, 1994, vol. 33, # 15, p. 3212 - 3217

  摘要：

  DOI：

文献信息

• Ultrafast Photochemical Dissociation of an Equatorial CO Ligand from <i>trans(X,X)</i>-[Ru(X)₂(CO)₂(bpy)] (X = Cl, Br, I):  A Picosecond Time-Resolved Infrared Spectroscopic and DFT Computational Study
  作者：Anders Gabrielsson、Stanislav Záliš、Pavel Matousek、Mike Towrie、Antonín Vlček

  DOI：10.1021/ic049548n

  日期：2004.11.1

  state is unreactive, decaying to the ground state with a 155 ps lifetime. The experimentally observed photochemical intermediates and excited states were assigned by comparing calculated (DFT) and experimental IR spectra. The different behavior of the chloro and bromo complexes from that of the iodo complex is caused by different characters of the lowest triplet excited states.

  研究了反式（X，X）-[Ru（X）（2）（CO）（2）（bpy）]（X = Cl，Br，I）的配合物的超快光化学，以了解其的激发态反应性。赤道的CO配体，与2,2'-联吡啶配体（bpy）反式配位。TD-DFT计算确定了最低的电子跃迁和单重态激发态，即混合X-> bpy / Ru-> bpy配体到配体/金属到配体的电荷转移（LLCT / MLCT）。在nu（CO）振动范围内的皮秒时间分辨IR光谱显示，对于X = Cl和Br，亚皮秒CO解离伴随X-Ru-X部分弯曲，产生五配位中间体trans（X， X）-[Ru（X）（2）（CO）（bpy）]。轴向卤化物配体向赤道空位和溶剂（CH（3）CN）的最终移动的时间常数为13-15 ps，形成光产物顺（X，X）-[Ru（X）（2）（CO）（CH（3）CN）（bpy）]。对于X = I，光填充的（1）LLCT / MLCT激发态同时经历皮秒级CO解离和弛
• Irving, R. J., Journal of the Chemical Society
  作者：Irving, R. J.

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Ru: SVol., 185, page 498 - 501
  作者：

  DOI：——

  日期：——
• Reactions of [Ru(bipy)(CO)₂Cl₂] in aqueous HX and HX–HNO₃solutions (X = F, Br or I; bipy = 2,2′-bipyridine)
  作者：Matti Haukka、Markku Ahlgrén、Tapani A. Pakkanen

  DOI：10.1039/dt9960001927

  日期：——

  Aqueous halogen acids HBr and HI have been used to direct exchange of the chlorides in [Ru(bipy)(CO)(2)Cl-2] (bipy = 2,2'-bipyridine) at elevated temperatures (160-200 degrees C). Reaction of cis(CO),trans(Cl)-[Ru(bipy)(CO)(2)Cl-2] with HBr and HI produced the corresponding cis(CO),trans(Br)-[Ru(bipy)(CO)(2)Br-2] 1 and cis(CO),trans(I)-[Ru(bipy)(CO)(2)I-2] 2. A similar reaction was not observed with the weaker (aqueous) acid HF. Addition of HNO3 as a nitrosyl source in the acid solution led to formation of nitrosyl complexes [Ru(bipy)(NO)X(3)] (X = F, Cl, Br or I). In the case of HBr-HNO3 or HI-HNO3 addition of nitrosyl was most probably accompanied by complete exchange of chlorides giving [Ru(bipy)(NO)X(3)] (X = Br or I), while in HF-HNO3 no exchange was observed. In the latter case a mixed-halide complex [Ru(bipy)(NO)Cl2F] 3 was obtained. By using HBr-HNO, solutions and extended reaction times, nitrido-bridged [(H2O)Br-2(bipy)Ru-N-Ru(bipy)Br-3] 4 was formed at 240 degrees C probably via a nitrosyl intermediate. The complexes were characterised by IR, NMR spectroscopy and single-crystal X-ray crystallography.