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1 article(s) from Ferrer, Maxime

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

Maxime Ferrer,
Iñigo Iribarren,
Tim Renningholtz,
Ibon Alkorta and
Cristina Trujillo

Beilstein J. Org. Chem. 2024, 20, 2668–2681, doi:10.3762/bjoc.20.224

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Scheme 1: Reaction between propylene oxide (PO) and CO₂ and the five catalyst scaffolds under study. The posi...

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Figure 1: Schematic representation of an (A) 2D and a (B) 3D volcano plot. The abbreviation “cat.” stands for...

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Scheme 2: Capture reactions of CO₂ or an epoxide by FLP.

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Figure 2: (A) Structure of PO annotated with the C–O bond distances and electron densities at the BCPs. BCPs ...

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Figure 3: Symmetric FLP scaffolds considered in the first study. X denotes N or P.

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Figure 4: Subset of FLP scaffolds considered in the catalyst optimisation study. Substituents and labels are ...

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Figure 5: Coupling reaction between PO and CO₂. Depending on the catalyst considered, the reaction follows me...

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Figure 6: VOLCANO plot group 1. The free energies of pre-TS01 assembly and Min2 are considered for the correl...

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Figure 7: VOLCANO plot group 2. The free energies of pre-TS01 assembly and Min2 are considered for the correl...

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Scheme 3: Asymmetric catalysis studied. On the left, the catalyst proposed by Gao et al. for the asymmetric h...

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Figure 8: Catalysed reaction between the (S)-enantiomer of propylene oxide and CO₂ resulting in the formation...

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Figure 9: Schemes of the different asymmetric reactions observed. Hydrogen capable of rotation is marked in o...

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Published 22 Oct 2024

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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