Bromocyclohexatriene | 166984-70-9

• 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: Bromocyclohexatriene
• CAS: 166984-70-9
• 化学式: C₆H₄Br
• 分子量: 156.002
• InChiKey: CEBDHDXTNCQUCR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  7
• 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：

  生成 Bromocyclohexatriene
  参考文献：
  名称：

  Thermal kinetics in small systems. II. Generalized Arrhenius plots with applications to the dissociation of benzene and substituted‐benzene cations

  摘要：

  Rate constants for the dissociation of isolated benzene and substituted-benzene cations are analyzed. In the first section Arrhenius activation energies are deduced. A primitive version of the adiabatic channel model is then used to reduce these activation energies to their values at zero Kelvin. A value for the heat of formation at that temperature of the C6H+5 ion equal to 1130 kJ/mol is reported. Attention is drawn to a remarkable constancy (and also two anomalies) in the frequency factors for these reactions. The predictive capability of the adiabatic channel model is then examined. It is found to yield kinetic isotope effects in good agreement with experiment.

  DOI：

  10.1063/1.458889

文献信息

• Thermal kinetics in small systems. II. Generalized Arrhenius plots with applications to the dissociation of benzene and substituted‐benzene cations
  作者：Cornelius E. Klots

  DOI：10.1063/1.458889

  日期：1990.8.15

  Rate constants for the dissociation of isolated benzene and substituted-benzene cations are analyzed. In the first section Arrhenius activation energies are deduced. A primitive version of the adiabatic channel model is then used to reduce these activation energies to their values at zero Kelvin. A value for the heat of formation at that temperature of the C6H+5 ion equal to 1130 kJ/mol is reported. Attention is drawn to a remarkable constancy (and also two anomalies) in the frequency factors for these reactions. The predictive capability of the adiabatic channel model is then examined. It is found to yield kinetic isotope effects in good agreement with experiment.