TiCl2(2,6-(i-Pr)2C6H3N)(1,3,5-tri-t-butyl-1,3,5-triazacyclohexane) | 223130-65-2

• 英文名称: TiCl2(2,6-(i-Pr)2C6H3N)(1,3,5-tri-t-butyl-1,3,5-triazacyclohexane)
• CAS: 223130-65-2
• 化学式: C₂₇H₅₀Cl₂N₄Ti
• 分子量: 549.507
• InChiKey: ZLQPGMOOPGKHKU-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  TiCl2(2,6-(i-Pr)2C6H3N)(1,3,5-tri-t-butyl-1,3,5-triazacyclohexane) 、 1,4,7-三甲基-1,4,7-三氮杂环壬烷 以 氘代氯仿 为溶剂， 生成 1,3,5-三甲基己羟基-1,3,5-三嗪 、 TiCl2(2,6-(i-Pr)2C6H3N)(1,3,5-tri-t-butyl-1,3,5-triazacyclononane)
  参考文献：
  名称：

  Titanium imido complexes containing 1,3,5-triazacyclohexane ligands

  摘要：

  The syntheses of the 1,3,5-trimethyl- and tri-tert-butyl-1,3,5-triazacyclohexane-supported imido complexes [M(NR)(R'(3)tach)Cl-2] (M = Ti or Zr (NMR only); R = Bu-t or 2,6-C6H3Pr'(2); R' = Me or Bu-t) are reported, along with that of the thermally robust dibenzyl derivative [Ti(NBut)(Me(3)tach)(CH2Ph)(2)]. The tert-butylimido ligand in [Ti(NBut)(Me(3)tach)Cl-2] undergoes exchange with ArNH2 (Ar = 4-C6H3Me or 2,6-C6H3Pr'(2)) to form the corresponding arylimides [Ti(NAr)(Me(3)tach)Cl-2]. The Me(3)tach ring in [Ti(NR)(Me(3)tach)Cl-2] undergoes slow exchange with Bu(3)(t)tach or Me(3)tacn (1,4,7-trimethyl-1,4,7-triazacyclononane) to give the ring-exchanged products [Ti(NR)(Bu(3)(t)tach)Cl-2] and [Ti(NR)(Me(3)tacn)Cl-2], respectively. The complexes [Ti(NR)(Me(3)tach)X-2] (R = Bu-t or 2,6-C6H3Pr2i; X = Cl or CH2Ph) exhibit room-temperature dynamic NMR behaviour via an unusual trigonal twist of the facially coordinated Me(3)tach ligand, and the activation parameters for these processes have been measured and are discussed. The X-ray structures of [Ti(NR)(Bu(3)(t)tach)Cl-2] (R = Bu-t or 2,6-C6H3Pr2i) and [Ti(NBut)(Me(3)tach)(X)(2)] (X = Cl or CH2Ph) are reported. Me(3)tach and Bu(3)(t)tach = 1,3,5-trimethyl- and tri-tert-butyl-1,3,5-triazacyclohexane, respectively. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00032-2
• 作为产物：
  描述：

  [Ti(N-2,6-C6H3Pr(i)2)Cl2(pyridine)3] 、 1,3,5-三-叔-丁基六氢-1,3,5-三嗪 以 二氯甲烷 为溶剂， 以86%的产率得到TiCl2(2,6-(i-Pr)2C6H3N)(1,3,5-tri-t-butyl-1,3,5-triazacyclohexane)
  参考文献：
  名称：

  Titanium imido complexes containing 1,3,5-triazacyclohexane ligands

  摘要：

  The syntheses of the 1,3,5-trimethyl- and tri-tert-butyl-1,3,5-triazacyclohexane-supported imido complexes [M(NR)(R'(3)tach)Cl-2] (M = Ti or Zr (NMR only); R = Bu-t or 2,6-C6H3Pr'(2); R' = Me or Bu-t) are reported, along with that of the thermally robust dibenzyl derivative [Ti(NBut)(Me(3)tach)(CH2Ph)(2)]. The tert-butylimido ligand in [Ti(NBut)(Me(3)tach)Cl-2] undergoes exchange with ArNH2 (Ar = 4-C6H3Me or 2,6-C6H3Pr'(2)) to form the corresponding arylimides [Ti(NAr)(Me(3)tach)Cl-2]. The Me(3)tach ring in [Ti(NR)(Me(3)tach)Cl-2] undergoes slow exchange with Bu(3)(t)tach or Me(3)tacn (1,4,7-trimethyl-1,4,7-triazacyclononane) to give the ring-exchanged products [Ti(NR)(Bu(3)(t)tach)Cl-2] and [Ti(NR)(Me(3)tacn)Cl-2], respectively. The complexes [Ti(NR)(Me(3)tach)X-2] (R = Bu-t or 2,6-C6H3Pr2i; X = Cl or CH2Ph) exhibit room-temperature dynamic NMR behaviour via an unusual trigonal twist of the facially coordinated Me(3)tach ligand, and the activation parameters for these processes have been measured and are discussed. The X-ray structures of [Ti(NR)(Bu(3)(t)tach)Cl-2] (R = Bu-t or 2,6-C6H3Pr2i) and [Ti(NBut)(Me(3)tach)(X)(2)] (X = Cl or CH2Ph) are reported. Me(3)tach and Bu(3)(t)tach = 1,3,5-trimethyl- and tri-tert-butyl-1,3,5-triazacyclohexane, respectively. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00032-2

文献信息

• Titanium imido complexes with 1,3,5-triazacyclohexane ligands: syntheses, solution dynamics and solid state structures
  作者：Paul J. Wilson、Paul A. Cooke、Alexander J. Blake、Philip Mountford、Martin Schröder

  DOI：10.1039/a807985d

  日期：——

  The multi-gram scale syntheses of the first 1,3,5-triazacyclohexane imido complexes [Ti(NR)(R3′tach)Cl2] (R=But, C6H3Pr2i-2,6; R′=Me, But) are described together with the X-ray structures of [Ti(NBut)(Me3tach)Cl2] and [Ti(NBut)(Bu3ttach)Cl2]; the complexes of Me3tach exhibit dynamic NMR behaviour ia an unusual trigonal twist of the facially coordinated Me3tach ligand (Me3tach and Bu3ttach=1,3,5-trimethyl- and tri-tert-butyl-1,3,5-triazacyclohexane, respectively).

  多克级合成了第一个 1,3,5-三氮杂环己烷亚胺配合物 [Ti(NR)(R3′tach)Cl2]（R=But，C6H3Pr2i-2,6；R′=Me，But），并描述了 [Ti(NBut)(Me3tach)Cl2] 和 [Ti(NBut)(Bu3ttach)Cl2] 的 X 射线结构；Me3tach 的配合物表现出动态核磁共振行为，这是因为面配位的 Me3tach 配体（Me3tach 和 Bu3ttach 分别为 1,3,5- 三甲基和三叔丁基-1,3,5-三氮杂环己烷）出现了不寻常的三扭转。