2-Methylbenzosemichinon-Radikal | 41256-99-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-Methylbenzosemichinon-Radikal
• 英文别名: 2-Methyl-hydrochinonradikal；2-Methyl-p-benzosemichinon；4-hydroxy-2-methyl-phenyloxyl
• CAS: 41256-99-9
• 化学式: C₇H₇O₂
• 分子量: 123.131
• InChiKey: LFVFFBWRMJDFMF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  甲基苯醌 以 四氯化碳 、 氘代氯仿 为溶剂， 生成 2-Methylbenzosemichinon-Radikal
  参考文献：
  名称：

  Triplet mechanism of CIDNP in the photolysis of benzoquinones as studied by dynamic nuclear polarization

  摘要：

  CIDNP and CIDNP-detected ESR spectra are observed in the photolysis of benzoquinone and its methyl derivatives. In low concentrations of solutions, the sign of the CIDNP of the ring and methyl protons of benzoquinones is in accord with the prediction from the Kaptein rule; however, at high concentrations, the sign is reversed. From the sign of the dynamic nuclear polarization that is observed as a component of the CIDNP-detected ESR spectrum, the mechanism of the cross-relaxation in free radicals is determined. From the correlation between the sign of the dynamic nuclear polarization and the sign of the CIDNP, the anomalous sign of the CIDNP observed at high concentrations is ascribed to generation of an electron spin polarization by the anisotropy in the intersystem crossing (triplet mechanism) and subsequent transfer of this polarization to the nuclei by the cross-relaxation in free radicals. Thus, the triplet mechanism of CIDNP is well substantiated.

  DOI：

  10.1021/j100109a005

文献信息

• Meng, Q.; Yamakage, Y.; Maeda, K., Zeitschrift fur Physikalische Chemie, 1993, vol. 180, # 1/2, p. 95 - 110
  作者：Meng, Q.、Yamakage, Y.、Maeda, K.、Azumi, T.

  DOI：——

  日期：——