DFT probe and visualization of the mechanisms of BF<sub>3</sub>-catalyzed cationic oligomerization of olefins
The mechanisms of BF<sub>3</sub>/Pr<sup>i</sup>OH 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 (BF<sub>3</sub> · ROH)<sub>2</sub> as an initiator, the role of the ether additives is to provide high <em>exo</em>-selectivity of isobutylene oligomerization. This concept argues the chain-growth oligomerization with intermediate retention of the cationic center (isobutylene), or H<sup>+</sup> elimination (linear α-olefins) explaining the preferable formation of trimers.
Authors
- Pavel V. Ivchenko (ORCID: https://orcid.org/0000-0002-0181-5952)
- Ilya E. Nifant’ev (ORCID: https://orcid.org/0000-0001-9151-1890)
- Dmitry A. Pyatakov (ORCID: https://orcid.org/0000-0002-1914-5045)
- Alexander N. Tavtorkin (ORCID: https://orcid.org/0000-0002-2161-3928)
Institutions
- Russian Academy of Sciences (RU)
- Lomonosov Moscow State University (RU)
- A.V. Topchiev Institute of Petrochemical Synthesis (RU)
Publication Details
- Journal
- Mendeleev Communications
- Published
- 2025-01-01
- DOI
- https://doi.org/10.71267/mencom.7687
- Primary Topic
- Organometallic Complex Synthesis and Catalysis
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Russian Science Foundation