关键词: 煤, 苯甲醚, 热解, 异构化, 动力学, 密度泛函理论, 量子化学计算

Abstract:

The isomeric pyrolysis mechanism of anisole was investigated using the density functional theory（DFT） of quantum chemistry.Two parallel consecutive reaction paths were determined, which involved the formation of intermediate o- and p-methyl cyclohexadienone followed by H transfer.The theoretical evidence of this important intermediate was proposed.The mechanism resulted in the formation of the two major products, o- and p-cresol.The yields of major products were almost the same, which was in accordance with the experimental fact.Kinetic analysis showed that the homolysis of O—CH₃ bond in anisole was the rate-determining step, and the activation energy was 285.90 kJ•mol^-1 at 1000 K.

Key words: 煤, 苯甲醚, 热解, 异构化, 动力学, 密度泛函理论, 量子化学计算