(1,3,5-tri(t-butyl)-1,3,5-triazacyclohexane)Ti(NBu(t))Cl2 | 223130-55-0

• 英文名称: (1,3,5-tri(t-butyl)-1,3,5-triazacyclohexane)Ti(NBu(t))Cl2
• 英文别名: TiCl2(t-BuN)(1,3,5-tri-t-butyl-1,3,5-triazacyclohexane)；Ti(Ntert-Bu)(tert-Bu3tach)Cl2
• CAS: 223130-55-0
• 化学式: C₁₉H₄₂Cl₂N₄Ti
• 分子量: 445.355
• InChiKey: KHXRNDTZQGCQFC-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：

  (1,3,5-tri(t-butyl)-1,3,5-triazacyclohexane)Ti(NBu(t))Cl2 、 苄基氯化镁 以 四氢呋喃 、 乙醚 为溶剂， 以0%的产率得到Ti(CH2C6H5)2(t-BuN)(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
• 作为产物：
  描述：

  [Ti(N^tBu)Cl₂(Py)₂] 、 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(1,3,5-tri(t-butyl)-1,3,5-triazacyclohexane)Ti(NBu(t))Cl2
  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。
• Titanium(IV) Imido Complexes of 1,3,5-Trialkyl-1,3,5-triazacyclohexanes
  作者：Murray V. Baker、Maria C. Palermo、Brian W. Skelton、Allan H. White

  DOI：10.1071/c98173

  日期：——

  Reactions of the imido complex Ti(NBut)Cl2(py)3 (py = pyridine) with 1,3,5-trialkyl-1,3,5-triazacyclo- hexanes (R3tach) produce the corresponding imido complexes TiCl2(NBut)(R3tach) (R = Et, But). The new complexes have been characterized by n.m.r. spectroscopy and, for the R = Bu t case, by X-ray diffraction studies. The absence of a C3v axis of symmetry for the new complexes allowed complete and unequivocal assignment of their 1H n.m.r. spectra by consideration of protonproton coupling and nuclear Overhauser effects.

  亚氨基复合物的反应 Ti(NBut)Cl2(py)3 (py = 吡啶）与 1,3,5-三烷基-1,3,5-三氮杂环己烷（R3tach）的反应 (R3tach) 生成相应的亚氨基配合物 TiCl2(NBut)(R3tach) (R = Et, But）。新络合物的 通过 n.m.r.光谱鉴定，对于 R = Bu t 的情况下，还进行了 X 射线衍射研究。没有 C3v 对称性，这使得它们的 1H n.m.r. 它们的 1H n.m.r. 光谱。 质子与质子耦合和核奥弗霍瑟效应。