量化计算研究C4烷基化中二甲基己烷生成途径OA北大核心CSTPCD

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.