N-Heterocyclic Carbene Formation in the Ionic Liquid [EMIM⁺][OAc^-]: Elucidating Solvation Effects with Reactive Molecular Dynamics Simulations.

ABSTRACT: Recent experimental and theoretical work has debated whether N-heterocyclic carbenes (NHCs) are natively present in imidazolium-based ionic liquids (ILs) such as 1-ethyl-3-methylimidazolium acetate ([EMIM⁺][OAc^-]) at room temperature. Because NHCs are powerful catalysts, determining their presence within imidazolium-based ILs is important, but experimental characterization is difficult due to the transient nature of the carbene species. Because the carbene formation reaction involves acid-base neutralization of two ions, ion solvation will largely dominate the reaction free energy and thus must be considered in any quantum chemical investigation of the reaction. To computationally study the NHC formation reaction, we develop physics-based, neural network reacti

SUBMITTER: Stoppelman JP 

PROVIDER: S-EPMC10278139 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature