Methanolate;vanadium(4+);trichloride | 151901-49-4

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: Methanolate;vanadium(4+);trichloride
• CAS: 151901-49-4
• 化学式: CH₃Cl₃OV
• 分子量: 188.335
• InChiKey: YPYHKBILABGYMK-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  2.16
• 重原子数：
  6.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  甲醇 、 四氯化钒 以 neat (no solvent) 为溶剂， 生成 Methanolate;vanadium(4+);trichloride
  参考文献：
  名称：

  Matrix-Isolation Infrared and Theoretical Study of the Reaction of VCl₄ with CH₃OH

  摘要：

  The matrix isolation technique, combined with infrared spectroscopy and theoretical calculations, has been used to investigate VCl4, as well as its reactions with CH3OH and its isotopomers. The infrared spectrum of C VCl4 in solid argon showed an intense doublet at 474 and 501 cm(-1), which is indicative of a splitting of the triply degenerate stretching mode in T,l symmetry due to Jahn-Teller distortion. Density functional theory (DFT) calculations (UB3LYP/6-311++g(d,2p)) reproduced this splitting very well. The calculated structure had four equal V-Cl bonds, but with two Cl-V-Cl angles equal to 110.8degrees and two angles equal to 106.9degrees. Using twin-jet deposition, the initial intermediate in the reaction Of VCl4 with CH3OH was identified as a 1: 1 molecular complex, characterized by perturbations to the V-Cl, C-O, and O-H stretching modes. This complex was destroyed by near-UV irradiation, producing the novel Cl3VOCH3 species and cage-paired HCl. Merged-jet co-deposition of CH3OH and VCl4, With a room-temperature reaction zone, led to almost-complete conversion to Cl3VOCH3. This species was identified by use of isotopic labeling, the observation of HCl as an additional reaction product, and by comparison to DFT calculations. In addition, a large yield of CH3Cl was observed.

  DOI：

  10.1021/jp037726c
• 作为试剂：
  描述：

  3-羟基-2,2-二甲基-3-苯基丙酸 在 Methanolate;vanadium(4+);trichloride 、 三氯一氧化钒 三氯代氧化钒(V) 作用下， 以 氯苯 为溶剂， 反应 0.5h， 生成 (2-methyl-but-1-enyl)-benzene
  参考文献：
  名称：

  Oxidative decarboxylation-deoxygenation of 3-hydroxy carboxylic acids via vanadium(V) complexes. A new route to tri- and tetrasubstituted olefins

  摘要：

  DOI：

  10.1021/ja00190a053