[(C5H5)2Ti(η2-(CH3)3SiCC(C6H5))]

• 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: [(C5H5)2Ti(η2-(CH3)3SiCC(C6H5))]
• 英文别名: {η2-phenyl(trimethylsilyl)acetylene}titanocene；(η(5)-C5H5)2TiC2(SiMe3)Ph
• 化学式: C₂₁H₂₄SiTi
• 分子量: 352.387
• InChiKey: KXJPKAWNLQLNEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.12
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  [(C5H5)2Ti(η2-(CH3)3SiCC(C6H5))] 、 二异丁基氢化铝 以 正庚烷 、 甲苯 为溶剂， 以75%的产率得到(η(5)-C5H5)2Ti(Me3SiC2Ph)-(μ-H)(AliBu2)
  参考文献：
  名称：

  Bimetallic Titanocene or Zirconocene/Aluminium Complexes as Active Catalysts in Lactone Polymerization Reactions

  摘要：

  DOI：

  10.1002/1099-0682(200111)2001:11<2885::aid-ejic2885>3.0.co;2-9
• 作为产物：
  描述：

  二氯二茂钛 、 苯基乙炔基三甲基硅烷 在 Mg 作用下， 以 四氢呋喃 为溶剂， 以75%的产率得到[(C5H5)2Ti(η2-(CH3)3SiCC(C6H5))]
  参考文献：
  名称：

  Alkinkomplexe des titanocens und permethyltitanocens ohne zusätzliche liganden — erste strukturvergleiche

  摘要：

  The first complex of titanocene with an alkyne, Cp2Ti(Ph-C2-SiMe3), having no additional ligands, was structurally characterized and compared with the permethyltitanocene analogue Cp2*Ti(Ph-C2-SiMe3) to examine the different influences of Cp2Ti and Cp2*Ti on alkyne complexation.

  DOI：

  10.1016/0022-328x(92)83073-q
• 作为试剂：
  描述：

  苯亚甲基甲胺 在 [(C5H5)2Ti(η2-(CH3)3SiCC(C6H5))] 二苯基硅烷 作用下， 反应 24.0h， 生成 N-甲基苄胺
  参考文献：
  名称：

  The hydrosilylation of ald-and ketimines catalyzed by titanocene complexes

  摘要：

  Different titanocene complexes 1 - 10 were tested in the catalytic hydrosilylation of ald and ketimines with Ph(2)SiH(2). The highest conversions were obtained with Cp(2)Ti(Ph=CSiMe(3)) 1 up to 98 % at room temperature. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)00113-5

文献信息

• Synthesis and X-ray Crystal Structure Determination of New Zwitterionic Complexes of Titanocene
  作者：V. V. Burlakov、P. Arndt、W. Baumann、A. Spannenberg、U. Rosenthal、A. V. Letov、K. A. Lyssenko、A. A. Korlyukov、L. I. Strunkina、M. Kh. Minacheva、V. B. Shur

  DOI：10.1021/om0103052

  日期：2001.9.1

  titanium(III) complex (η5-iPrC5H4)[η5-1,3-iPrC5H3B(C6F5)3}]Ti (3) in which the 3-hydrogen atom of one of the C5 rings is substituted by a B(C6F5)3 group. The complex is analogous in its structure to the previously described titanium(III) zwitterion Cp[η5-C5H4B(C6F5)3]Ti (1) formed in the interaction of B(C6F5)3 with Cp2Ti(Me3SiC2SiMe3). A characteristic feature of both zwitterionic complexes is the presence

  的反应（η 5 -我PRC 5 ħ 4）2的Ti（ME 3的SiC 2森达3）（2）与B（C 6 ˚F 5）3在室温下甲苯产生两性离子钛（III）络合物（η 5 -我PRC 5 ħ 4）[ η 5 - 1,3-我PRC 5 ħ 3 B（C 6 ˚F 5）3 }]的Ti（3），其中C 5环之一的3-氢原子被B（C 6 F 5）3基团取代。复杂的是在其结构上与先前描述的钛（III）的两性离子的Cp类似[ η 5 -C 5 H ^ 4 B（C 6 ˚F 5）3 ]的Ti（1形成在B的相互作用）（C 6 ˚F 5）3与Cp 2 Ti（Me 3 SiC 2 SiMe 3）。两两性离子型配合物的特征是的之间配位键存在的邻位的两个C -氟原子6 ˚F 5取代基和带正电的钛中心。还通过B（C 6 F 5）3与Cp 2 Ti（PhC 2 SiMe 3）反应获得配合物1。的氧化1和3通过空气中的氧，得到两性离子titanoxanes
• Intramolekulare Insertion eines η5-cyclopentadienyl-ringes in einem bis-η5-cyclopentadienyltitanacyclopentadien
  作者：Uwe Rosenthal、Claudia Lefeber、Perdita Arndt、Annegret Tillack、Wolfgang Baumann、Rhett Kempe、Vladimir V. Burlakov

  DOI：10.1016/0022-328x(95)05582-a

  日期：1995.11

  The reaction of in situ-generated titanocene “Cp2Ti” with 2 equiv. of alkynes Me3SiCCR yields a mixture of symmetrically () and unsymmetrically (, Py (7) substituted titanacyclopentadienes. Complex 7 is unstable and rearranges with an intramolecular insertion of one Cp of the titanocene fragment into the unsymmetrically substituted titanacyclopentadiene to produce the dihydroindenyl complex 8, which

  原位生成的钛茂“ Cp 2 Ti”与2当量的反应 炔烃的我3 SiCCR产生的混合物对称（）和不对称（，PY（7）被取代的titanacyclopentadienes复杂7是不稳定的，并与二茂钛片段之一Cp的分子内插入不对称取代titanacyclopentadiene重排以产生二氢茚基络合物8，其通过X射线结构分析来表征。
• Binger, Paul; Mueller, Patrik; Langhauser, Franz, Chemische Berichte, 1993, vol. 126, # 7, p. 1541 - 1550
  作者：Binger, Paul、Mueller, Patrik、Langhauser, Franz、Sandmeyer, Frank、Philipps, Petra、et al.

  DOI：——

  日期：——
• Regioselektive reaktionen der fremdligandfreien titanocen-alkin-komplexe Cp2Ti(RC2SiMe3) (R = Me3Si,Ph, tBu, nBu)
  作者：C. Lefeber、A. Ohff、A. Tillack、W. Baumann、R. Kempe、V.V. Burlakov、U. Rosenthal、H. Görls

  DOI：10.1016/0022-328x(95)98949-z

  日期：1995.10

  Depending on different substituents in the reaction of Cp(2)TiCl(2) with magnesium and the alkynylsilanes RC = CSiMe(3) (R = SiMe(3), Ph, (t)Bu, (n)Bu, Pr-n, Me) in tetrahydrofuran, titanacyclopropenes (R = SiMe(3), Ph, (t)Bu 1, (n)Bu 2), symmetrical substituted titanacyclopentadienes (R = Me 5) or in a competition reaction both types of complexes (R = Pr-n 3 and 4) were obtained.The compound Cp(2)Ti((t)BuC(2)SiMe(3)) 1 is the first example of a titanocene complex with an alkyl substituted alkyne without further ligands and was characterized by X-ray crystal structure analysis.The structural and spectroscopical data of 1 were compared with those of other well known complexes of that type, e.g. Cp(2)Ti(Me(3)SiC(2)SiMe(3)) and Cp(2)Ti(PhC(2)SiMe(2)) to investigate the influence of different substituents ((t)Bu, SiMe(3), Ph) upon alkyne complexation.The chemo- and regio-selectivities of the obtained alkyne complexes was studied in reactions with alkynes, alcohols, carbon dioxide and acetone. The reaction course depends mostly on steric restrictions, being in the first step kinetically favored at the Si-substituted C-atom of the alkyne and giving beta-SiMe(3)-substituted products, which rearrange in some cases into the thermodynamically more stable alpha-SiMe(3)-substituted products.