Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO₂ Capture in Dimethylformamide and in Water.

ABSTRACT: In aqueous solution, biological decarboxylation reactions proceed irreversibly to completion, whereas the reverse carboxylation processes are typically powered by the hydrolysis of ATP. The exchange of the carboxylate of ring-substituted arylacetates with isotope-labeled CO₂ in polar aprotic solvents reported recently suggests a dramatic change in the partition of reaction pathways. Yet, there is little experimental data pertinent to the kinetic barriers for protonation and thermodynamic data on CO₂ capture by the carbanions of decarboxylation reactions. Employing a combined quantum mechanical and molecular mechanical simulation approach, we investigated the decarboxylation reactions of a series of organic carboxylate compounds in aqueous and in dimethylformamide solu

SUBMITTER: Zhou S 

PROVIDER: S-EPMC8058934 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature