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

Pavel Vasil'evich Ivchenko 1, 2
Pavel Vasil'evich Ivchenko
, 
Dmitry Aleksandrovich Pyatakov 1
Dmitry Aleksandrovich Pyatakov
, 
Alexander Nikolaevich Tavtorkin 1
Alexander Nikolaevich Tavtorkin
, 
Ilya Eduardovich Nifant'ev 1, 2
Ilya Eduardovich Nifant'ev
10.71267/mencom.7687
Published 2025-05-21
Communication , Volume 35, Issue 4, 404-407
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Ivchenko P. V. et al. DFT probe and visualization of the mechanisms of BF3-catalyzed cationic oligomerization of olefins // Mendeleev Communications. 2025. Vol. 35. No. 4. pp. 404-407.
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Ivchenko P. V., Pyatakov D. A., Tavtorkin A. N., Nifant'ev I. E. DFT probe and visualization of the mechanisms of BF3-catalyzed cationic oligomerization of olefins // Mendeleev Communications. 2025. Vol. 35. No. 4. pp. 404-407.
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TY - JOUR
DO - 10.71267/mencom.7687
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7687
TI - DFT probe and visualization of the mechanisms of BF3-catalyzed cationic oligomerization of olefins
T2 - Mendeleev Communications
AU - Ivchenko, Pavel Vasil'evich
AU - Pyatakov, Dmitry Aleksandrovich
AU - Tavtorkin, Alexander Nikolaevich
AU - Nifant'ev, Ilya Eduardovich
PY - 2025
DA - 2025/05/21
PB - Mendeleev Communications
SP - 404-407
IS - 4
VL - 35
ER -
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@article{2025_Ivchenko,
author = {Pavel Vasil'evich Ivchenko and Dmitry Aleksandrovich Pyatakov and Alexander Nikolaevich Tavtorkin and Ilya Eduardovich Nifant'ev},
title = {DFT probe and visualization of the mechanisms of BF3-catalyzed cationic oligomerization of olefins},
journal = {Mendeleev Communications},
year = {2025},
volume = {35},
publisher = {Mendeleev Communications},
month = {May},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7687},
number = {4},
pages = {404--407},
doi = {10.71267/mencom.7687}
}
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Ivchenko, Pavel Vasil'evich, et al. “DFT probe and visualization of the mechanisms of BF3-catalyzed cationic oligomerization of olefins.” Mendeleev Communications, vol. 35, no. 4, May. 2025, pp. 404-407. https://mendcomm.colab.ws/publications/10.71267/mencom.7687.

Keywords

BF3
carbenium ions
cationic oligomerization
dec-1-ene
DFT
isobutylene
polar vinyl monomers.

Abstract

The mechanisms of BF3/PriOH catalyzed oligomerization of isobutylene, dec-1-ene and methyl undec-10-enoate were analyzed using DFT modeling. The newly developed concept implies the participation of two olefin molecules and complex (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.

Funders

Russian Science Foundation
24-43-20016