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Metadynamics simulations of R–NHC reductive elimination in intermediate palladium complexes of cross-coupling and Mizoroki–Heck reactionsстатья
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 15 февраля 2024 г.
- Авторы: Kostyukovich Alexander Yu, Gordeev Evgeniy G., Ananikov Valentine P.
- Журнал: Mendeleev Communications
- Том: 33
- Номер: 2
- Год издания: 2023
- Издательство: Russian Academy of Sciences
- Местоположение издательства: Russian Federation
- Первая страница: 153
- Последняя страница: 156
- DOI: 10.1016/j.mencom.2023.02.002
- Аннотация: Exploring the free energy surface of the R–NHC coupling reaction in the key intermediates of the Mizoroki–Heck and cross-coupling catalytic cycles has been conducted by the methods of biased and unbiased molecular dynamics. Molecular dynamics simulations were carried out both in vacuum and in a polar solvent, with the following main observations on the influence of the media: (1) the solvent prevents the dissociation of the solvate ligand, so the R–NHC coupling proceeds in a four-coordination complex (rather than in a three-coordination one, as in the case of a gas-phase reaction); (2) in the condensed phase, the potential barrier of the reaction is significantly higher compared to the same process in vacuum (17.7 vs. 21.8 kcal mol-1); (3) polar solvent stabilizes the R–NHC coupling product. The reaction in a polar medium is exergonic (ΔG = −3.9 kcal mol-1), in contrast to the in vacuum modeling, where the process is endergonic (ΔG = 0.4 kcal mol-1).
- Добавил в систему: Анаников Валентин Павлович