Elucidation of Rate Variations for a Diels−Alder Reaction in Ionic Liquids from QM/MM Simulations
Acevedo O, Jorgensen WL, Evanseck JD. Elucidation of Rate Variations for a Diels−Alder Reaction in Ionic Liquids from QM/MM Simulations. Journal Of Chemical Theory And Computation 2006, 3: 132-138. PMID: 26627159, DOI: 10.1021/ct6002753.Peer-Reviewed Original ResearchQM/MM simulationsIonic liquidsEMI cationTransition stateMM simulationsOPLS-AA force field parametersQM/MM calculationsBasic ionic liquidFree energy perturbation calculationsReaction rateHydrogen bond donorForce field parametersLewis acid effectRelative rate enhancementKey stationary pointsSolute-solvent interactionsEndo/exo ratioAcidic meltsBond donorHydrogen bondingMM calculationsWater moleculesAqueous solutionHydrogen bondsElectrostatic interactions