石油化工2024，Vol.53Issue(5)：662-669,8.DOI:10.3969/j.issn.1000-8144.2024.05.006
量化计算研究C4烷基化中二甲基己烷生成途径
Exploration of formation pathways of dimethylhexane based on quantum chemical method in C4 alkylation
摘要
Abstract
Based on the quantum chemical method,the formation,isomerization,and termination reactions of C8 carbocations in the isobutane-butene alkylation reaction were explored.The reaction energy barriers of the main reactions were calculated and compared.The experimental results show that 13 types of C8 carbocations were generated in the isobutane-butene alkylation reaction,with 7 major pathways leading to the formation of dimethylhexane,resulting in 5 different dimethylhexane products.Reducing the reaction temperature contributed to decreasing the formation of sec-butyl carbocations,simultaneously lowering the formation rate of dimethyl C8 carbocations,thus suppressing the production of dimethylhexane.关键词
烷基化/异丁烷/丁烯/分子模拟/二甲基己烷Key words
alkylation/isobutane/butene/molecular simulation/dimethylhexane分类
化学化工引用本文复制引用
袁海鸥,任强,李霞..量化计算研究C4烷基化中二甲基己烷生成途径[J].石油化工,2024,53(5):662-669,8.基金项目
中国石油化工股份有限公司资助项目(121057). （121057）
