Ti(η(5)-C5H4SiMe2)(η(1)-NC6H3Me2)Me2 | 213256-18-9

• 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: Ti(η(5)-C5H4SiMe2)(η(1)-NC6H3Me2)Me2
• 英文别名: [Ti(η(5)-C5H4SiMe2[η(1)-N(2,6-Me2C6H3)])Me2]；carbanide;[cyclopenta-1,3-dien-1-yl(dimethyl)silyl]-(2,6-dimethylphenyl)azanide;titanium(4+)
• CAS: 213256-18-9
• 化学式: C₁₇H₂₅NSiTi
• 分子量: 319.358
• InChiKey: VBOWGKQWNDBKNQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.04
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Ti(η(5)-C5H4SiMe2)(η(1)-NC6H3Me2)Me2 、 三(五氟苯基)硼烷 以 甲苯 为溶剂， 以85%的产率得到[Ti(η(5)-C5H4SiMe2[η(1)-N(2,6-Me2C6H3)])(CH2B(C6F5)2)(C6F5)]
  参考文献：
  名称：

  Cationic species derived from the η1-amidosilyl-η5-cyclopentadienyl dimethyl titanium complex. Crystal structure of [Ti{η5-C5H4SiMe2[η1-N(2,6-Me2C6H3)]}{CH2B(C6F5)2}(C6F5)]

  摘要：

  Reactions of the eta(5)-cyclopentadienyl-eta(1)-amido dimethyl titanium derivative [Ti{eta(5)-C5H4SiMe2[eta(1)-N(C6H3Me2)]}Me-2] (1) with tris(pentafluorophenyl)borane B(C6F5)(3) in hexane at room temperature yield a thermally stable bright yellow microcrystaline solid identified by elemental analysis as [Ti{eta(5)-C5H4SiMe2[eta(1)-N(C6H3Me2)]}Me{MeB(C6F5)(3)}] (2). A solution of 1 in CD2Cl2 at -78 degrees C affords the ion-pair complex 2, while in C6D6 it is slowly converted into the new neutral complex [Ti{eta(5)-C5H4SiMe2[eta(1)-N(C6H3Me2)]}{CH2B(C6F5)(2)}(C6F5)] (3). Complex 3 is the unique product obtained after stirring compound 2 or a mixture of complex 1 and B(C6F5)(3) in toluene or benzene for 12 h at room temperature. The molecular structure of complex 3 has been determined by diffraction methods. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(99)00340-x
• 作为产物：
  描述：

  Ti(η(5)-C5H4SiMe2)(η(1)-NC6H3Me2)Cl2 、 甲基氯化镁 以 乙醚 为溶剂， 以69%的产率得到Ti(η(5)-C5H4SiMe2)(η(1)-NC6H3Me2)Me2
  参考文献：
  名称：

  Reactivity of chlorodimethylsilyl-η5-cyclopentadienyltrichlorotitanium with nitrogen based donors. X-ray molecular structure of [Ti?η5-C5H4SiMe2[η1-N(2,6-Me2C6H3)]?Cl2]

  摘要：

  This paper reports the reactivity of [Ti(eta(5)-C5H4SiMe2Cl)Cl-3] towards nitrogen based donor reagents. Complex 1 reacts with lithium benzamidinato Li[PhC(NSiMe3)(2)] to afford [Ti(eta(5)-C5H4SiMe2Cl){PhC(NSiMe3)(2)}Cl-2] 2 and with lithium amide LiNMe2 to produce [Ti(eta(5) -C5H4SiMe2NMe2)(NMe2)(3)] 3. The latter compound was converted into the dihalide derivatives [Ti(eta(5)-C5H4SiMe2NMe2)(NMe2)X-2] [X = Cl (4) and Br (5)] by reaction with SiMe3X (X = Cl or Br, respectively). The constrained geometry derivatives [Ti{eta(5)-C5H4SiMe2(eta(1)-NR)}Cl-2] (R = C6H5 6, 2,6-Me2C6H3 7 and 2-Me-6-Pr-i-C6H3 8) have been synthesized by treatment of 1 with the corresponding primary aryl amines H2NR. Complex 7 was readily converted into the dialkyl and diamido compounds [Ti{eta(5)-C5H4SiMe2[eta(1)-N(C6H3Me2)]}X-2] (X = Me (9), CH2Ph (10), CH2SiMe3 (11) or NMe2 (13)) by metathesis using Grignard or organolithium reagents and into the monoalkyl derivative [Ti{eta(5)-C5H4SiMe2[eta(1)-N(C6H3Me2)]}MeCl] (12) by reaction with AlMe3. The molecular structure of complex 7 [Ti{eta(5)C(5)H(4)SiMe(2)[eta(1)-N(2,6-Me2C6H3)]}Cl-2] was established by X-ray crystallography. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00627-5