摘要
自由基机理和正碳离子机理是烃类分子发生裂化时的主要机理。通过量子化学密度泛函(DFT)的计算方法,研究了按这2种裂化机理进行的反应所得中间产物自由基和正碳离子的结构与特性,从而解释它们均易发生β断裂的原因,并对两者的反应条件进行了比较。
Free radical mechanism and the carbenium ion mechanism are the two main mechanisms of hydrocarbon molecules cracking.The structures of the reaction intermediates,free radical and carbenium ion,obtained according to the two cracking mechanisms were studied by density functional theory（DFT）.The reasons that the β-scission reaction can easily occur in these two kinds of reaction mechanisms were researched.
出处
《石油学报（石油加工）》
EI
CAS
CSCD
北大核心
2011年第2期168-174,共7页
Acta Petrolei Sinica(Petroleum Processing Section)
