Octane compositions in sulfuric acid catalyzed isobutane/butene alkylation products:experimental and quantum chemistry studies  

作　　者：Lina Liang Youzhi Liu Weizhou Jiao Qiaoling Zhang Chao Zhang 

机构地区：[1]Shanxi Province Key Laboratory of Higee-Oriented Chemical Engineering,North University of China,Taiyuan,030051,China

出　　处：《Frontiers of Chemical Science and Engineering》2021年第5期1229-1242,共14页化学科学与工程前沿（英文版）

基　　金：International(regional)cooperation and exchange program(Grant No.21961160740);the open foundation of State Key Laboratory of Chemical Engineering(Grant No.SKL-ChE-19B02);the North University of China Graduate Science and Technology Project(Grant Nos.20191621,20191626).

摘　　要：Octanes in alkylation products obtained from industrial alkylation were studied by batch experiments.More than eight octane isomers were identified and quantified by gas chromatography-mass spectrometry.Based on a classic carbenium ion mechanism,the carbocation transition states in concentrated sulfuric acid catalyzed alkylation were investigated using quantum-chemical simulations and predicted the concentration and octane isomerization products including trimethylpentane and dimethylhexane as well as the formation of heavier compounds that resulted from the oligomerization of octane and butene.The agreement between model calculations and experimental data was quite satisfactory.Calculation results indicated that composition and content of trimethylpentanes in the alkylation products were 2,2,4-trimethylpentane>2,3,3-trimethylpentane>2,3,4-trimethylpentane>2,2,3-trimethylpentane whether the 2-butene or i-butene acts as olefin.Heavier compounds in the alkylate were primarily formed by the oligomerization of dimethylhexane with 1-butene.Hopefully,the carbocation transition state models developed in this work will be useful for understanding the product distributions of octane in alkylation products.

关 键 词：sulfuric acid catalyzed alkylation carbocation reaction transition state octane compositions 

分 类 号：O62[理学—有机化学]