三(4-甲基苄基)二氯化钽 | 152252-45-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 三(4-甲基苄基)二氯化钽
• 英文名称: tris(4-methylbenzyl)tantalum dichloride
• 英文别名: (p-MeC6H4CH2)3TaCl2
• CAS: 152252-45-4
• 化学式: C₂₄H₂₇Cl₂Ta
• 分子量: 567.332
• InChiKey: DMLDXLAYNQWZGI-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  7.51
• 重原子数：
  27.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  bis(p-methylbenzyl)magnesium*2diethylether 、 三(4-甲基苄基)二氯化钽 以 甲苯 为溶剂， 以18%的产率得到penta(4-methylbenzyl)tantalum
  参考文献：
  名称：

  Crystal and molecular structure of penta(4-methylbenzyl)tantalum, [Ta(CH2C6H4-4Me)5]

  摘要：

  Reaction of the dichloride [TaCl2(CH2-C6H4-4Me)3] (1) (CH2-C6H4-4Me = 4-methylbenzyl) with the dialkylmagnesium compound [Mg(CH2-C6H4-4-Me)2] leads to the homoleptic 4-methylbenzyl compound [Ta(CH2-C6H4-4Me)5] (2). The solid state structure of 2 shows a distorted square-pyramidal geometry for the central TaC5 core. Four of the 4-methylbenzyl ligands are sigma-bound to the tantalum with Ta-CH2-C angles of 108.4(5)-125.7(5)-degrees, while the remaining ligand has an acute Ta-CH2-C angle of 90.4(5)-degrees. In solution all alkyl groups are equivalent by H-1 and C-13 NMR even at -60-degrees-C, indicating facile exchange of non-equivalent alkyl groups on the NMR time-scale.

  DOI：

  10.1016/s0277-5387(00)84612-4
• 作为产物：
  描述：

  双(4-甲基苄基)锌 、 五氯化钽 以 正己烷 、 甲苯 为溶剂， 生成 三(4-甲基苄基)二氯化钽
  参考文献：
  名称：

  Crystal and molecular structure of penta(4-methylbenzyl)tantalum, [Ta(CH2C6H4-4Me)5]

  摘要：

  Reaction of the dichloride [TaCl2(CH2-C6H4-4Me)3] (1) (CH2-C6H4-4Me = 4-methylbenzyl) with the dialkylmagnesium compound [Mg(CH2-C6H4-4-Me)2] leads to the homoleptic 4-methylbenzyl compound [Ta(CH2-C6H4-4Me)5] (2). The solid state structure of 2 shows a distorted square-pyramidal geometry for the central TaC5 core. Four of the 4-methylbenzyl ligands are sigma-bound to the tantalum with Ta-CH2-C angles of 108.4(5)-125.7(5)-degrees, while the remaining ligand has an acute Ta-CH2-C angle of 90.4(5)-degrees. In solution all alkyl groups are equivalent by H-1 and C-13 NMR even at -60-degrees-C, indicating facile exchange of non-equivalent alkyl groups on the NMR time-scale.

  DOI：

  10.1016/s0277-5387(00)84612-4

文献信息

• Conversion of Alkyltantalum Chlorides to Fluorides Using Trimethyltin Fluoride as a Fluorinating Agent. Crystal Structures of (<i>p</i>-MeC₆H₄CH₂)₃TaF₂, (Me₃SnCl·Me₃SnF·TaF₅)<i>_n</i>, (Me₃Si)₂CHTaCl₄, {(Me₃Si)₂CHTaCl₄·[(Me₃Si)₂CH]₂Ta₂Cl₆(μ₂-O)}, and (Me₃Si)₂CHTaF₄
  作者：Olexandr I. Guzyr、Mark Schormann、Jürgen Schimkowiak、Herbert W. Roesky、Christopher Lehmann、Mrinalini G. Walawalkar、Ramaswamy Murugavel、Hans-Georg Schmidt、Mathias Noltemeyer

  DOI：10.1021/om980768g

  日期：1999.3.1

  The reactions of alkyltantalum chlorides with trimethyltin fluoride were found to be highly dependent on the number of organic ligands on tantalum as well as on the electronic and the steric nature of the substituents. The synthesis of trialkyltantalum difluorides of general formula (RCH2)(3)TaF2 (R = Ph, 1; R = p-Tol, 2; R = Me3Si, 3) and the first example of the alkyltantalum tetrafluoride (Me3Si)(2)CHTaF4 (8) are reported. The compounds (p-MeC6H4CH2)(3)TaF2, (Me3SnCl . Me3SnF . TaF5)(n), (Me3Si)(2)CHTaCl4, (Me3Si)(2)CHTaCl4.[(Me3Si)(2)CH](2)Ta(2)Cl6(mu(2)-O)}, and (Me3Si)(2)CHTaF4 respectively have been characterized by single-crystal X-ray structural analysis.