Computational Design for Enantioselective CO2 Capture: Asymmetric Frustrated Lewis Pairs in Epoxide Transformations

Submitting author affiliation:
University of Manchester, Manchester, United Kingdom

Beilstein Arch. 2024, 202447.

Published 09 Jul 2024

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This preprint has not been peer-reviewed. When a peer-reviewed version is available, this information will be updated.


Carbon Capture and Utilisation (CCU) technologies offer a compelling strategy to mitigate rising atmospheric carbon dioxide levels. Despite extensive research on the \chem{CO_2} insertion into epoxides to form cyclic carbonates, the stereochemical implications of this reaction have been largely overlooked, despite the prevalence of racemic epoxide solutions. This study introduces an \textit{in silico} approach to design asymmetric frustrated Lewis pairs (FLPs) aimed at controlling reaction stereochemistry. Four FLP scaffolds, incorporating diverse Lewis acids (LA), Lewis bases (LB), and substituents, were assessed via volcano plot analysis to identify the most promising catalysts. By strategically modifying LB substituents to induce asymmetry, a stereoselective catalytic scaffold was developed, favouring one enantiomer from both epoxide enantiomers. This work advances the \textit{in silico} design of FLPs, highlighting their potential as asymmetric CCU catalysts with implications for optimising catalyst efficiency and selectivity in sustainable chemistry applications.

Keywords: FLP, asymmetric catalysis, CO2, epoxy, volcano plot

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When a peer-reviewed version of this preprint is available, this information will be updated in the information box above. If no peer-reviewed version is available, please cite this preprint using the following information:

Ferrer, M.; Iribarren, I.; Renningholtz, T.; Alkorta, I.; Trujillo, C. Beilstein Arch. 2024, 202447. doi:10.3762/bxiv.2024.47.v1

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