(methyl-13C)titanium(IV) chloride | 136561-84-7

• 分子结构分类: 有机化合物
• 英文名称: (methyl-13C)titanium(IV) chloride
• CAS: 136561-84-7
• 化学式: CH₃Cl₃Ti
• 分子量: 170.263
• InChiKey: DGXOWMLKUUUVMZ-FGAGFBKLSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  2.65
• 重原子数：
  5.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  di(methyl-¹³C)zinc 、 四氯化钛 以 neat (no solvent, gas phase) 为溶剂， 生成 (methyl-13C)titanium(IV) chloride 、 zinc(II) chloride
  参考文献：
  名称：

  Infrared spectra of MeTiCl3 species, methyl group geometry and a force field

  摘要：

  Infrared spectra have been recorded between 4000 and 200 cm-1 from 12CH3TiCl3 in the gas and solid, and 12CD3TiCl3 in the gas phase. 13CH3TiCl3 and CHD2TiCl3 have been studied in the gas phase down to 450 cm-1. All fundamentals, apart from the torsion and delta-TiCl modes, are securely located. The delta(as)CH3 and rho-CH3 frequencies are abnormally low, the remaining vibrations of the methyl group being normal for an organometallic compound. The nu-CH and nu-CD frequencies are consistent with the unexceptional methyl geometry of a recent electron diffraction investigation, with angle HCH almost-equal-to 110.8-degrees. They show no sign of an "agostic" interaction in the solid state. A force field having five off-diagonal constants has been determined.

  DOI：

  10.1016/0022-2860(91)87064-o