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芳烃是石油工业中一类非常重要的反应物,其结构特点和反应规律对于各类石油加工工艺特别是催化裂化和催化重整等具有重要意义。本论文以计算化学为研究工具,结合反应化学的基本原理,分别研究了芳烃分子、芳基自由基和芳基正碳离子的结构特点和反应规律。研究结果表明:芳基自由基和芳基正碳离子的结构存在着非常明显的不同,在热裂化反应中,芳烃主要在烷基侧链发生断裂,主要生成物为低碳烷基芳烃和烯烃。在催化裂化反应中,芳基正碳离子容易在芳环α位发生断裂,主要生成物为苯和烯烃。
Aromatic hydrocarbons are a kind of very important reactants in the petroleum industry. Their structural characteristics and reaction rules are of great significance for all kinds of petroleum processing, especially for catalytic cracking and catalytic reforming. In this dissertation, computational chemistry is used as a research tool, combining the basic principles of reactive chemistry, the structural characteristics and reaction rules of aromatic molecules, aryl radicals and aryl carbon are studied respectively. The results show that the structures of aryl radicals and aryl carbons are very different. In the thermal cracking reaction, aromatic hydrocarbons are mainly broken in the alkyl side chain, and the main products are lower alkylaromatic hydrocarbons and alkenes . In the catalytic cracking reaction, the aryl carbon atom is easily broken at the α-position of the aromatic ring, and the main products are benzene and alkene.