[Ti(III)(η(5)-C5Me5)(η(5)-C5Me4CH2B(C6F5)3)] | 262593-06-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [Ti(III)(η(5)-C5Me5)(η(5)-C5Me4CH2B(C6F5)3)]
• 英文别名: 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(3+);tris(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]boranuide
• CAS: 262593-06-6
• 化学式: C₃₈H₂₉BF₁₅Ti
• 分子量: 829.315
• InChiKey: JVFVRZMBSSUHGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.92
• 重原子数：
  55
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  (pentamethylcyclopentadienyl)(π-η(5):σ-η(1)-tetramethylfulvene)titanium(III) 、 三(五氟苯基)硼烷 以 甲苯 为溶剂， 以72%的产率得到[Ti(III)(η(5)-C5Me5)(η(5)-C5Me4CH2B(C6F5)3)]
  参考文献：
  名称：

  Zwitterionic complexes arising from the reaction of tucked-in titanocenes with tris(pentafluorophenyl)borane

  摘要：

  Single tucked-in titanocene [Ti(eta(5) -C5Me5)(eta(5):eta(1)-C5Me4CH2)] adds to B(C6F5)(3) to give the paramagnetic cationic complex [Ti(eta(5)-C5Me5){eta(5)-C5Me4CH2B(C6F5)(3)}]. Doubly tucked-in titanocene [Ti(eta(5)-C5Me5){eta(3):eta(4)-C5Me3(CH2)(2)}] reacts with B(C6F5)3 by one methylene group to give [Ti(eta(5)-C5Me5){eta(5):eta(1)-C5Me3(CH2)CH2B(C6F5)(3)}] (6). The crystal structure of 6 revealed that one hydrogen of the methylene group attached to boron agostically interacts with Ti(IV). (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2004.12.011

文献信息

• Reactions of permethylmetallocene alkyne complexes of titanium and zirconium with tris(perfluorophenyl)borane
  作者：Vladimir V. Burlakov、Vladimir B. Shur、Paul-Michael Pellny、Perdita Arndt、Wolfgang Baumann、Anke Spannenberg、Uwe Rosenthal

  DOI：10.1039/a908591b

  日期：——

  Functionalization of the pentamethylcyclopentadienyl ligands by an electrophilic substitution of hydrogen atoms by [B(C6F5)3] is observed at the Cp* ligands of the alkyne complexes [Cp*2M(η2-PhC2SiMe3], connnected with (M = Ti, formation of 1) or without (M = Zr, formation of 2) loss of the alkyne and molecular hydrogen.

  在与 (M = Ti, 形成1）或没有（M = Zr，形成 2）炔烃和分子氢的损失。