[(η(5)-tetramethylcyclopentadienyl)2Ti(μ-H)2Mg(THF)(μ-Cl)]2 | 225649-69-4

• 英文名称: [(η(5)-tetramethylcyclopentadienyl)2Ti(μ-H)2Mg(THF)(μ-Cl)]2
• CAS: 225649-69-4
• 化学式: C₄₄H₇₂Cl₂Mg₂O₂Ti₂
• 分子量: 848.33
• InChiKey: YTIZHNLVVMYZON-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  3,3-二甲基-1-丁炔 、 [(η(5)-tetramethylcyclopentadienyl)2Ti(μ-H)2Mg(THF)(μ-Cl)]2 以 甲苯 为溶剂， 生成 (η5-C5HMe4)2TiCl
  参考文献：
  名称：

  Titanium-catalyzed head-to-tail dimerization of tert-butylacetylene. Crystal structures of [(C5HMe4)2Ti(μ-H)2Mg(THF)(μ-Cl)]2 (THF-tetrahydrofuran) and (C5HMe4)2TiOCMe3

  摘要：

  tert-Butylacetylene (TBUA) is readily dimerized exclusively to 2,4-di-tert-butyl-1-buten-3-yne, head-to-tail dimer (HTTD), in the presence of the (eta(5)-C5HMe4)(2)TiCl2/Mg/THF system. The ESR investigation revealed the formation of Ti-Mg hydride complexes [(eta(5)-C5HMe4)(2)Ti(mu-H)(2)Mg(THF)(mu-Cl)](2) (2) and [(eta(5)-C5HMe4)(2)Ti(mu-H)(2)](2)Mg (3) in the absence of TBUA and a tweezer-type complex, probably [eta(5)C(5)HMe(4))(2)Ti(eta(1)-C drop CCMe3)(2)](-) [Mg(THF)Cl](+) (4) in its presence. The catalytic system as well as complexes 2-4 were deactivated by presumably tert-butanol contained in TBUA to give (eta(5)-C5HMe4)(2)TiOCMe3 (5). Purification of TBUA improved the turnover by up to 8.8 x 10(3) mol TBUA per 1 mol Ti using complex 3 as a catalyst, however, complex 5 remained the only observable product of deactivation. The crystal structures of 2 and 5 were determined by X-ray diffraction analysis. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)01031-6
• 作为产物：
  描述：

  四氢呋喃 、 bis(tetramethylcyclopentadienyl)dichlorotitan 、 magnesium 以 四氢呋喃 为溶剂， 以65%的产率得到[(η(5)-tetramethylcyclopentadienyl)2Ti(μ-H)2Mg(THF)(μ-Cl)]2
  参考文献：
  名称：

  Titanium-catalyzed head-to-tail dimerization of tert-butylacetylene. Crystal structures of [(C5HMe4)2Ti(μ-H)2Mg(THF)(μ-Cl)]2 (THF-tetrahydrofuran) and (C5HMe4)2TiOCMe3

  摘要：

  tert-Butylacetylene (TBUA) is readily dimerized exclusively to 2,4-di-tert-butyl-1-buten-3-yne, head-to-tail dimer (HTTD), in the presence of the (eta(5)-C5HMe4)(2)TiCl2/Mg/THF system. The ESR investigation revealed the formation of Ti-Mg hydride complexes [(eta(5)-C5HMe4)(2)Ti(mu-H)(2)Mg(THF)(mu-Cl)](2) (2) and [(eta(5)-C5HMe4)(2)Ti(mu-H)(2)](2)Mg (3) in the absence of TBUA and a tweezer-type complex, probably [eta(5)C(5)HMe(4))(2)Ti(eta(1)-C drop CCMe3)(2)](-) [Mg(THF)Cl](+) (4) in its presence. The catalytic system as well as complexes 2-4 were deactivated by presumably tert-butanol contained in TBUA to give (eta(5)-C5HMe4)(2)TiOCMe3 (5). Purification of TBUA improved the turnover by up to 8.8 x 10(3) mol TBUA per 1 mol Ti using complex 3 as a catalyst, however, complex 5 remained the only observable product of deactivation. The crystal structures of 2 and 5 were determined by X-ray diffraction analysis. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)01031-6