o-benzyne-1,2-<13C2> | 143493-57-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: o-benzyne-1,2-<13C2>
• 英文别名: 1,2-di-13C-o-benzyne
• CAS: 143493-57-6
• 化学式: C₆H₄
• 分子量: 78.0758
• InChiKey: KLYCPFXDDDMZNQ-MPOCSFTDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  phthalic anhydride-1,2-<13C2> 以99%的产率得到o-benzyne-1,2-<13C2>
  参考文献：
  名称：

  Infrared spectrum of o-benzyne: experiment and theory

  摘要：

  The complete set of vibrational frequencies and absolute infrared intensities has been determined for omicron-benzyne and two of its isotopomers: C6D4 and 1,2-(C2C4H4)-C-13. In addition, for the majority of the transitions symmetries were assigned from infrared linear dichroism of the matrix-isolated samples, photooriented with polarized light during several photochemical transformations. Thermal relaxation of the high static pressure created by the initial photofragmentation causes dramatic changes of the fine site structure of each band of omicron-benzyne and results in a single-site infrared absorption spectra. A high-resolution, single-site vibrational spectrum was also obtained independently from laser hole-burning experiments. Band-shape analysis in different inert gas matrices (Ne, Ar, Xe, N2, and CO) greatly facilitates the correlation of isotopomer bands with those of unlabeled omicron-benzyne. The triple bond stretching vibration appears at 1846 cm-1 in a Ne matrix, with an experimental absolute intensity of 2.0 +/- 0.4 km/mol in the unlabeled omicron-benzyne and is polarized along the symmetry axis. It is red-shifted by 2 cm-1 in the perdeutero-omicron-benzyne and by 53 cm-1 in the doubly C-13-labeled compound, in very good agreement with our theoretical prediction (MP2/6-31G**) and previous gas-phase data for omicron-benzyne.

  DOI：

  10.1021/ja00027a007