Computational Analysis of the Asymmetric Hydrogenation of γ-Ketoacids: Weak Interactions and Kinetics Научная публикация
| Журнал |
Molecules
ISSN: 1420-3049 |
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| Вых. Данные | Год: 2026, Том: 31, Номер: 2, Номер статьи : 385, Страниц : DOI: 10.3390/molecules31020385 | ||
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Реферат:
A computational study of the mechanism of asymmetric hydrogenation of γ-keto acids with the Ni(S,S)-QuinoxP* system was conducted. The main steps of the reaction mechanism were determined, including the formation of the NiH(S,S-QuinoxP*)+ complex starting from a γ-keto acid molecule and the involvement of the hydrogen “metathesis” step. The rate-limiting and stereo-determining step of the reaction was identified as the transfer of a hydrogen atom from the catalytic particle to the carbonyl group of the substrate molecule. The stereochemical outcome of the process was calculated. The influence of weak interactions on the stereoselectivity of the process was demonstrated using NCI and sobEDAw analyses.
Библиографическая ссылка:
Golovanov I.S.
, Pospelov E.V.
Computational Analysis of the Asymmetric Hydrogenation of γ-Ketoacids: Weak Interactions and Kinetics
Molecules. 2026. V.31. N2. 385 . DOI: 10.3390/molecules31020385 WOS Scopus OpenAlex
Computational Analysis of the Asymmetric Hydrogenation of γ-Ketoacids: Weak Interactions and Kinetics
Molecules. 2026. V.31. N2. 385 . DOI: 10.3390/molecules31020385 WOS Scopus OpenAlex
Даты:
| Поступила в редакцию: | 17 нояб. 2025 г. |
| Опубликована online: | 22 янв. 2026 г. |
Идентификаторы БД:
| ≡ Web of science: | WOS:001670905600001 |
| ≡ Scopus: | 2-s2.0-105028830307 |
| ≡ OpenAlex: | W7125510488 |