[Ti[N(Ph)SiMe2]3tacn]I | 517883-56-6

• 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: [Ti[N(Ph)SiMe2]3tacn]I
• 英文别名: [[4,7-bis[dimethyl(phenylazanidyl)silyl]-1,4,7-triazonan-1-yl]-dimethylsilyl]-phenylazanide;iodotitanium(3+)
• CAS: 517883-56-6
• 化学式: C₃₀H₄₅N₆Si₃Ti*I
• 分子量: 748.769
• InChiKey: GDHBLHGTWIUICJ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  9.01
• 重原子数：
  41
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  12.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [Ti[N(Ph)SiMe2]3tacn]I 在 lithium dimethylamide 作用下， 以 四氢呋喃 为溶剂， 以30%的产率得到[Ti(NPh)(NPh(SiMe2))2-tacn]
  参考文献：
  名称：

  Ion Pairing in Ti(IV) Trisamidotriazacyclononane Compounds

  摘要：

  [Ti{N(Ph)SiMe2}(3)-tacn]X complexes (X = Cl, 1; I, 2; PF6, 3; BPh4, 4) were studied by NMR and electron absorption and emission methods, which showed that these compounds exist in bromobenzene and dichloromethane solutions as ion pairs. The significant modifications observed in the proton resonances of tacn in C6D5Br, which follow the sequence BPh4- >= PF6- >= I- approximate to Cl-, are a qualitative indication of the strength of the interactions that depend on the anion. The reaction of 2 with LiNMe2 led to (Ti(NPh){NPh(SiMe2)}(2)-tacn], 5, that forms upon attack of Me2N- at one SiMe2 group. The formation of 5 is discussed on the basis of the interactions identified in solution.

  DOI：

  10.1021/ic0510258
• 作为产物：
  描述：

  碘甲烷 、 [[4,7-bis[dimethyl(phenylazanidyl)silyl]-1,4,7-triazonan-1-yl]-dimethylsilyl]-phenylazanide;titanium(3+) 以 甲苯 为溶剂， 以42%的产率得到[Ti[N(Ph)SiMe2]3tacn]I
  参考文献：
  名称：

  Titanium(III) Trisamidotriazacyclononane:  Reactions with C₆₀ and Radicals

  摘要：

  The reaction of titanium trisamidotriazacyclononane, [Ti{N(Ph)SiMe2}(3)tacn] (1), with C-60 led to the synthesis of [Ti{N(Ph)SiMe2}(3)tacn]C-60 (2) in high yield. Treatment of 2 with PhCH2Br led to the formation of [Ti{N(Ph)SiMe(2}3)tacn]Br and the radical PhCH2C60 (3). The reaction of CH3I with 1 gives two products. One is [Ti{N(Ph)SiMe2}(3)tacn]l (4), which results from the oxidation of 1 by an I radical. The other product, 5, resulting from a multistep reaction scheme that involves redox and nucleophilic reactions, presents an imido ligand formed by ligand rearrangement upon C-N bond cleavage. In solution, an exchange process that corresponds to a reversible 1,3silyl shift between two Ti-bonded N atoms leads to isomers 5a and 5b. This equilibrium transforms an imido (TiNPh) into an amido ligand (Ti{NPh}SiMe2CH2Ph) with concomitant generation of an anionic moiety in the originally neutral triazacyclononane ring. In solution, either 5a or 5b displays additional fluxional processes that consist of its corresponding racemization processes.

  DOI：

  10.1021/ic0516156