四氢化萘热解中甲基茚满生成机理的密度泛函计算

A DFT study on the mechanism of methyl indan formation in tetralin pyrolysis

采用量子化学密度泛函方法对四氢化萘热解过程中甲基茚满的生成机理进行计算。结果表明,热解产物甲基茚满的主要存在形式是1-甲基茚满;其主要生成反应途径是,首先通过自由基和四氢化萘间的氢转移反应生成β-四氢化萘基,然后β-四氢化萘基上的氢化芳环经缩环反应生成1-甲基茚满。提高温度能促进1-甲基茚满生成反应的进行,但对其生成反应路径没有太大影响。

The mechanism of methyl indan formation during tetralin pyrolysis was investigated by using the density functional theory（DFT）.The results showed that 1-methyl indan is the main conformation of methyl indan products from tetralin pyrolysis.As the main route of 1-methyl indan formation during tetralin pyrolysis,β tetralin radical was first formed through H Abstraction by radical species from tetralin,which then endures a ring contraction reaction to form 1-methyl indan.High temperature can promote the formation of 1-methyl indan,but has little effect on the formation routes of 1-methyl indan.