Emulating proton transfer reactions in the pseudo-protic ionic liquid 1-methylimidazolium acetate
Richard Jacobi, Florian Joerg, Othmar Steinhauser, Christian Schröder
Abstract
Proton transfer reactions can enhance conductivity in protic ionic liquids. However, several proton reactions are possible in a multicomponent system of charged and neutral species, resulting in a complex reaction network. Probabilities and equilibrium concentrations of the involved species are modeled by the combination of reducible Markov chains and quantum-mechanical calculations.
Topics & Concepts
ProtonIonic liquidChemistryIonic bondingQuantumComputational chemistryChemical physicsIonOrganic chemistryPhysicsCatalysisNuclear physicsQuantum mechanicsIonic liquids properties and applicationsElectrochemical Analysis and ApplicationsCO2 Reduction Techniques and Catalysts