[cis-((η5-C5H3)2(CMe2)2)Ru2(CO)2(MeCN)2(μ-Br)]OTf | 1242101-38-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [cis-((η5-C5H3)2(CMe2)2)Ru2(CO)2(MeCN)2(μ-Br)]OTf
• 英文别名: acetonitrile;carbon monoxide;ruthenium(2+);4,4,8,8-tetramethyl-1H-s-indacene-1,4a-diide;trifluoromethanesulfonate;bromide
• CAS: 1242101-38-7；1242068-01-4
• 化学式: CF₃O₃S*C₂₂H₂₄BrN₂O₂Ru₂
• 分子量: 779.559
• InChiKey: LNFNNSZMGIHFDA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  2.12
• 重原子数：
  37
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  115
• 氢给体数：
  0
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  cis-((η5-C5H3)2(CMe2)2)Ru2(CO)4Br2 、 silver trifluoromethanesulfonate 、 乙腈 在 Me₃NO 作用下， 以 乙腈 为溶剂， 以71%的产率得到[cis-((η5-C5H3)2(CMe2)2)Ru2(CO)2(MeCN)2(μ-Br)]OTf
  参考文献：
  名称：

  Syntheses and Characterization of Ruthenium Complexes Containing a Doubly Linked Dicyclopentadienyl Ligand and Acetonitrile Ligands

  摘要：

  The reaction of a mixture of isomers of 4,4,8,8-tetramethyl-tetrahydro-s-indacene (1) with Ru(3)-(CO)(12) afforded cis-{(eta(5)-C(5)H(3))(2)(CMe(2))(2)}Ru(2)(CO)(4), (2) in 68% yield. Reaction of 2 with Br(2) gave cis-{(eta(5)-C(5)H(3))(2)(CMe(2))(2)}Ru(2)(CO)(4)Br(2) (3) in 88% yield. Reaction of 3 with AgOTf yields cis-[{(eta(5)-C(5)H(3))(2)(CMe(2))(2)}Ru(2)(CO)(4)(mu-Br)][OTf] (4), while reaction of 3 with Me(3)NO and AgOTf yields cis-[{(eta(5)-C(5)H(3))(2)(CMe(2))(2)}Ru(2)(CO)(2)(MeCN)(2)(mu-Br)][OTf] (5). Reaction of 3 under more forcing conditions with AgOTf in MeCN gave cis-[{(eta(5)-C(5)H(3))(2)(CMe(2))(2)}Ru(2)(CO)(2)(MeCN)(4)][OTf](2) (6), while a MeCN/C(6)H(6) solvent combination afforded cis-[{(eta(5)-C(5)H(3))(2)(CMe(2))(2)}Ru(2)(eta(6)-C(6)H(6))(2)][OTf](2) (7) in a 64% yield. Removal of the benzene ligands in 7 can be accomplished by first adding H(-) to the coordinated benzene ligands to afford cis-{(eta(5)-C(5)H(3))(2)(CMe(2))(2)}Ru(2)(eta(5)-C(6)H(7))(2) (10). Subsequent protonation of 10 in MeCN afforded [cis-{(eta(5)-C(5)H(3))(2)(CMe(2))(2)}Ru(2)(MeCN)(6)][OTf](2) (8) in 88% yield. Structural data for 4, 5, 7, and 10 are reported.

  DOI：

  10.1021/om100566w