Computation of standard equilibrium acidity of C–H acids in ionic media: shedding light on predicting changes of chemical behavior by switching solvent system from molecular to ionic

Abstract

An SMD implicit–explicit approach was developed that allows reproduction of experimental pK_a values of various carbon acids in ionic liquids with a mean unsigned error of 1.28 pK units, which is comparable in magnitude to those authentic pK_a calculations in conventional molecular solvents. This model may be used for predicting more pK_a values in RTILs and may also offer clues for studying other thermodynamic quantities.