(C5H3Me2-1,3)2TiCl2 | 73364-22-4

• 分子结构分类: 有机化合物 - 碳氢化合物 - 芳香烃
• 英文名称: (C5H3Me2-1,3)2TiCl2
• 英文别名: bis(1,3-dimethylcyclopentadienyl)titanium dichloride；2,5-Dimethylcyclopenta-1,3-diene;titanium(4+);dichloride；2,5-dimethylcyclopenta-1,3-diene;titanium(4+);dichloride
• CAS: 73364-22-4
• 化学式: C₁₄H₁₈Cl₂Ti
• 分子量: 305.083
• InChiKey: VLKHHOVPXARVGM-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.95
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (C5H3Me2-1,3)2TiCl2 、 双(三甲基锡)乙炔 在 Mg 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 以66%的产率得到[(C5H3Me2)2Ti(μ-η(2):η(1)-CCSnMe3)]2
  参考文献：
  名称：

  Varga, Vojtech; Mach, Karel; Hiller, Jörg, Organometallics, 1995, vol. 14, # 3, p. 1410 - 1416

  摘要：

  DOI：

文献信息

• Titanocene-bis(trimethylsilyl)acetylene complexes: effects of methyl substituents at the cyclopentadienyl ligands on the structure of thermolytic products
  作者：Vojtech Varga、Karel Mach、Miroslav Polášek、Petr Sedmera、Jörg Hiller、Ulf Thewalt、Sergei I. Troyanov

  DOI：10.1016/0022-328x(95)05758-h

  日期：1996.1

  The (C5H5−nMenTi[η5-C2(SiMe3)2] (n = 0–5) (1A–1F) complexes were prepared by the reduction of corresponding titanocene dichlorides with magnesium in THF in the presence of bis(trimethylsily)acetylene (BTMSA). All of them were characterized by spectroscopic methods and (C5HMe2Ti[η5-C2(SiMe3)2] (1E) by the X-ray crystal analysis. The complexes decompose at temperatures in the range 100–200°C. Those with

  的（C 5 ħ 5- Ñ我Ñ的Ti [ η 5 -C 2（森达3）2 ]（Ñ = 0-5）（图1A-1F由相应二氯化茂钛与镁在THF中的还原制备）配合物双（三甲基甲硅烷基）乙炔（BTMSA）的存在。他们的所有表征通过光谱方法和（C 5 HME 2的Ti [ η 5 -C 2（森达3）2 ]（1E）通过X射线晶体分析。配合物在100–200°C的温度下分解。那些具有Ñ = 0-3的产率（μ - η 5：η 5 -fulvalene）（二- μ-氢基）双（η 5 -cyclopentadienyltitanium）（2A）和它的甲基化类似物（2B-2D），而BTMSA被释放。2D的晶体结构表明，六甲基富瓦烯配体在内部交替位置包含非甲基化的碳原子。配合物1E提供了产物的混合物。其中仅挥发性异构体（η 3：η 4-1,2-二甲基-4,5- dimethylcyclopenteny）（η 5 -四甲基环戊）钛（2Ea上方）和（η
• Easy formation of titanocene hydride-magnesium complexes in the (C5H5−nMen)2TiCl2 (n = 3–5)-dibutylmagnesium systems
  作者：Róbert Gyepes、Karel Mach、Ivana Císařová、Josef Loub、Jörg Hiller、Pavel Šindelář

  DOI：10.1016/0022-328x(95)00102-v

  日期：1995.7

  Complexes [(C(5)H(5-n)Me(n))(2)Ti(mu-H)(2)]Mg-2 (n = 3-5) separate from the (C(5)H(5-n)Me(n))(2)TiCl2-Bu(2)Mg (Bu = butyl) systems in toluene for Mg-to-Ti molar ratios 1-4 as crystalline materials. Crystal structures of the complexes (n = 5 (1): triclinic; P (1) over bar (Z = 2); a = 8.887(2) Angstrom, b = 12.142(4) Angstrom and c = 18.971(6) Angstrom; alpha = 78.96(2)degrees, beta = 86.29(3)degrees and gamma = 74.82(3)degrees) (n = 4 (2): monoclinic; C2/c (Z = 4); a = 11.331(1) Angstrom, b = 13.177(2) Angstrom and c = 22.989(2) Angstrom; beta = 99.18(1)degrees) (n = 3 (3): triclinic; P (1) over bar (Z = 4); a = 12.603(3) Angstrom, b = 13.629(3) Angstrom and c = 19.561(6) Angstrom; alpha = 70.77(2)degrees, beta = 79.36(1)degrees and gamma = 83.41(1)degrees) revealed a linear Ti-Mg-Ti arrangement with a pseudotetrahedral coordination of hydrogen atoms around the central magnesium atom. Ah the compounds show nearly identical electron spin resonance triplet-state spectra at g = 1.990 with D = 0.012-0.013 cm(-1) and E = 0, in accordance with a nearly constant Ti(III)-Ti(III) distance of 5.54-5.72 Angstrom. The complexes do not induce the polymerization of ethylene on the time scale of a month at room temperature.