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http://earchive.tpu.ru/handle/11683/35526
Title: | Comparison between Alkylation and Transalkylation Reactions Using ab Initio Approach |
Authors: | Nurmakanova, A. Chudinova, Alena Igorevna Ivashkina, Elena Nikolaevna Syskina, Anna Aleksandrovna |
Keywords: | алкилирование; трансалкилирование; электрофильное замещение; квантовая химия; переходные состояния; cumene; alkylation; transalkylation; electrophilic substitution; quantum chemistry; transition state; Wheland intermediate |
Issue Date: | 2014 |
Publisher: | Elsevier |
Citation: | Comparison between Alkylation and Transalkylation Reactions Using ab Initio Approach [Electronic resource] / A. Nurmakanova [et al.] // Procedia Chemistry . — 2014 . — Vol. 10 : Chemistry and Chemical Engineering in XXI century . — [P. 430-436] . |
Abstract: | This study concerns thermodynamic and kinetic regularities of benzene alkylation with propylene and diisopropylbenzene transalkylation by investigating reaction mechanism. For each step, thermodynamic parameters, such as pre-exponential factor and activation energy were determined. Ab initio approach was used for this purpose. Also effects of solvation and ions formation were taken into account. Finally, comparative analysis of two processes was made. |
URI: | http://earchive.tpu.ru/handle/11683/35526 |
Appears in Collections: | Материалы конференций |
Files in This Item:
File | Description | Size | Format | |
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dx.doi.org-10.1016-j.proche.2014.10.072.pdf | 527,3 kB | Adobe PDF | View/Open |
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