A multi-FLP approach for CO<sub>2</sub> capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation

Ferrer, Maxime; Alkorta, Ibon; Elguero, José; Oliva-Enrich, Josep M.

doi:10.1039/d4cp00496e

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp00496e

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A multi-FLP approach for CO₂ capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation

Maxime Ferrer,

Ibon Alkorta,

José Elguero

et al.

Abstract: The reactivity of B3N3-doped hexa-cata-hexabenzocoronene (B3N3-NG), Al3N3-NG, B3P3-NG and Al3P3-NG, models of doped nanographenes (NG), towards carbon dioxide was studied by mean of density functional theory (DFT) calculations at the...

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Computational design for enantioselective CO₂ capture: asymmetric frustrated Lewis pairs in epoxide transformations

Ferrer,

Iribarren,

Renningholtz

et al. 2024

Beilstein J. Org. Chem.

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Carbon capture and utilisation (CCU) technologies offer a compelling strategy to mitigate rising atmospheric carbon dioxide levels. Despite extensive research on the CO2 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 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 in silico design of FLPs, highlighting their potential as asymmetric CCU catalysts with implications for optimising catalyst efficiency and selectivity in sustainable chemistry applications.

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Computational design for enantioselective CO₂ capture: asymmetric frustrated Lewis pairs in epoxide transformations

Ferrer,

Iribarren,

Renningholtz

et al. 2024

Beilstein J. Org. Chem.

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show abstract

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A multi-FLP approach for CO₂ capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation

Abstract: The reactivity of B3N3-doped hexa-cata-hexabenzocoronene (B3N3-NG), Al3N3-NG, B3P3-NG and Al3P3-NG, models of doped nanographenes (NG), towards carbon dioxide was studied by mean of density functional theory (DFT) calculations at the...

Cited by 1 publication

References 72 publications

Computational design for enantioselective CO₂ capture: asymmetric frustrated Lewis pairs in epoxide transformations

Computational design for enantioselective CO₂ capture: asymmetric frustrated Lewis pairs in epoxide transformations

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A multi-FLP approach for CO2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation

Abstract: The reactivity of B3N3-doped hexa-cata-hexabenzocoronene (B3N3-NG), Al3N3-NG, B3P3-NG and Al3P3-NG, models of doped nanographenes (NG), towards carbon dioxide was studied by mean of density functional theory (DFT) calculations at the...

Cited by 1 publication

References 72 publications

Computational design for enantioselective CO2 capture: asymmetric frustrated Lewis pairs in epoxide transformations

Computational design for enantioselective CO2 capture: asymmetric frustrated Lewis pairs in epoxide transformations

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Product

Resources

About

A multi-FLP approach for CO₂ capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation

Computational design for enantioselective CO₂ capture: asymmetric frustrated Lewis pairs in epoxide transformations

Computational design for enantioselective CO₂ capture: asymmetric frustrated Lewis pairs in epoxide transformations