DFT probe and visualization of the mechanisms of BF3-catalyzed cationic oligomerization of olefins

Авторы: Ivchenko Pavel Vasil'evich, Pyatakov Dmitry A., Tavtorkin Alexander Nikolaevich, Nifant'ev Ilya Eduardovich
Журнал: Mendeleev Communications
Том: 35
Номер: 4
Год издания: 2025
Издательство: Russian Academy of Sciences
Местоположение издательства: Russian Federation
Первая страница: 404
Последняя страница: 407
DOI: 10.71267/mencom.7687
Аннотация: The mechanisms of BF3/iPrOH catalyzed oligomerization of isobutylene, dec-1-ene and methyl undec-10-enoate were analyzed using DFT modeling. The newly developed concept implies the participance of two olefin molecules and (BF3∙ROH)2 as an initiator, the role of the ether additives is to provide high exo-selectivity of isobutylene oligomerization. This concept argues the chain-growth oligomerization with intermediate retention of the cationic center (isobutylene), or H+ elimination (linear α-olefins) explaining the preferable formation of trimers.
Добавил в систему: Ивченко Павел Васильевич

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