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The concentration of carbon dioxide (CO2) in the Earth atmosphere is linkedto the acute problem of global warming. For the first time, we herein introducetrialkylsulfonium aprotic ionic liquids (ILs) as a group of seemingly highlycapacitive CO2 scavengers. We advocate the viability of the new sorbents by thereaction profiles recorded by means of hybrid density functional theory. Allstages constituting CO2 chemisorption, such as the ethyldimethylsulfoniumS211-cation deprotonation, S211-ylide carboxylation at the alpha-methylenegroup, and aprotic anion carboxamidation have been explored. The S211-ylideformation reaction is thermochemically forbidden but its cost is affordable.The energetic cost ranges from a tiny number of 14 kJ/mol for S211 indazolideto a mediocre value of 50 kJ/mol for S211 1,2,4-triazolide. The barrierscorresponding to the sulfonium-based cation deprotonation range from 39 kJ/molfor benzimidazolide to +60 kJ/mol for 1,2,4-triazolide. The energy loss duringthe ylide intermediate formation is strongly compensated for by the subsequentsulfonium ylide carboxylation. The energetic gain is weakly dependent on thenature of the heterocyclic aprotic anion being 99 to 110 kJ/mol for differentionic species studied. The AHAs additionally participate in CO2 capturefollowing the route of carboxamidation thanks to their nitrogen sites. The mostthermochemically favorable carbamate forms out of S211-indazolide, 68 kJ/mol.The steric and covalent barriers associated with these reactions are of theorder of thermal motion energy, whereas a specific chemical structure of AHAengenders marginal differences. The rationalization of the energy reactionprofiles is given in terms of partial atomic charges, geometricalpeculiarities, steric barriers, imaginary vibrational frequencies, and relateddescriptors.

The Trialkylsulfonium Cation Holds Promise to Capture Carbon Dioxide: In-Silico Evidence Toward a Novel Carbon Dioxide Scavenger