Intermolecular Proton Transfer Enabled Reactive CO<sub>2</sub> Capture by the Malononitrile Anion.
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ABSTRACT: Task-specific ionic liquids (ILs) employing carbanions represent a new class of ILs for carbon capture. The deprotonated malononitrile carbanion, [CH(CN)2]-, has shown close to equimolar capacity for reactive CO2 capture. Although the formation of the [C(CN)2COOH]- carboxylic acid was found to be the final product, how the hydrogen atom on the [CH(CN)2]- carbanion transfers to the carboxylate group as a proton has not been fully understood. In this work, we employ density functional theory calculations with an implicit solvation model to investigate the proton transfer mechanisms in forming carboxylic acid from the reaction of the [CH(CN)2]- carbanion with CO2. We find that the int
SUBMITTER: Li B
PROVIDER: S-EPMC11492316 | biostudies-literature | 2024 Oct
REPOSITORIES: biostudies-literature
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