Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations
Shaoyuan Zhou, Yingjie Wang, Jiali Gao
Abstract
production. A range of decarboxylation reactions of organic acids with rates spanning nearly 30 orders of magnitude have been examined through dual-level combined quantum mechanical and molecular mechanical simulations to help elucidate the origin of solvation-induced free energy barriers for decarboxylation and the reverse carboxylation reactions in water.
Topics & Concepts
DecarboxylationChemistrySolvationAqueous solutionProtonationSolventImplicit solvationSolvent effectsCarboxylationCatalysisPhotochemistryComputational chemistryOrganic chemistryIonCO2 Reduction Techniques and CatalystsCarbon dioxide utilization in catalysisBiochemical and biochemical processes