Work

Computational Analysis of the Asymmetric Hydrogenation of γ-Ketoacids: Weak Interactions and Kinetics

Year: 2026

Type: article

Abstract: 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.

Source: Molecules

DOI: 10.3390/molecules31020385

Authors: Ivan S. Golovanov, Evgeny V. Pospelov

Institutions: Russian Academy of Sciences, N.D. Zelinsky Institute of Organic Chemistry

Language: English

Topic: Asymmetric Hydrogenation and Catalysis

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $3,258

OpenAlex ID: W7125510488

FWCI:

Cites: 20

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