Ru(NPPh3)(PPh3)2Cl3 | 55906-35-9

• 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: Ru(NPPh3)(PPh3)2Cl3
• 英文别名: Ru(NPPh₃)(PPh₃)2Cl₃
• CAS: 55906-35-9
• 化学式: C₅₄H₄₅Cl₃NP₃Ru
• 分子量: 1008.31
• InChiKey: IOZPEILLLRGOBY-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  12.58
• 重原子数：
  62.0
• 可旋转键数：
  12.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  12.36
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  Ru(NPPh3)(PPh3)2Cl3 、 (三甲基硅基)甲基氯化镁 以 四氢呋喃 为溶剂， 以72%的产率得到Ru(CH₂SiMe₃)₃(PPh₃)Cl
  参考文献：
  名称：

  Synthesis, Structure, and Reactivity of Trigonal Bipyramidal Ruthenium(IV) Trialkyl Complexes

  摘要：

  The alkylation of [Ru(NPPh3)(PPh3)(2)Cl-3] with Me3SiCH2MgCl afforded the Ru-IV trialkyl complex [Ru(CH2SiMe3)(3)(PPh3)Cl] (1), which exhibits a trigonal bipyramidal geometry with the three alkyl groups occupying the equatorial plane. DFT calculations reveal that 1 possesses a (d(xz),d(yz))(4) singlet ground state, consistent with the observed diamagnetism of the complex. The electronic spectrum of 1 displayed two absorptions at 455 and 505 nm, which, on the basis of TDDFT calculations, are attributed to metal-centered d-d transitions with a significant contribution from the alkyl ligands. Chloride abstraction of 1 with Ag(OTf) (OTf- = triflate) provided the triflate complex [Ru(CH2SiMe3)(3)(PPh3)(OTf)] (2) that proved to be a useful starting material for Ru-IV trialkyl complexes. Substitution of 2 with NaX afforded [Ru(CH2SiMe3)(3)(PPh3)(X)] (X = N-3(-) (3) or SCN- (4)). Treatment of 2 with excess sodium 2,3,5,6-tetrafluorophenoxide (NaORf) in tetrahydrofuran resulted in desilylation of two alkyl groups, and formation of the dimethyl complex [Ru(CH2SiMe3)Me-2(PPh3)(ORf)] (5). 2 underwent reductive elimination of the C-C bond with 1,10-phenanthroline (phen) in CH2Cl2 to give cis-[Ru(phen)(2)(PPh3)Cl](OTf) (6). The crystal structures of 1, 2, 4, and 5 have been determined.

  DOI：

  10.1021/om400183n