关键词: 中间体, 重排反应, 异构化反应, 活化能, 轮烯, 过渡态, 内禀反应坐标法, 自由基, AM1

The semi-empirical method AM1 was used to study the reaction pathway of the thermal isomerization of a homoazulene (1, 5-methano[10] annulene). The conclusion that there is a ground-state di-π-methane radical rearrangement in the reaction pathway is obtained. The geometry, energies of each stationary point in the reaction pathway and the activation energies of each step in the reaction pathway are also calculated.

Key words: INTERMEDIATE, REARRANGEMENT REACTION, ISOMERIZATION REACTION, ACTIVATION ENERGY, ANNULENE, TRANSITION STATE, IRC, FREE RADICALS, AM1