Beilstein Arch. 2024, 202447. https://doi.org/10.3762/bxiv.2024.47.v1
Published 09 Jul 2024
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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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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