Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations
Kshatresh Dutta Dubey, Thijs Stuyver, Surajit Kalita, Sason Shaik
Abstract
Overall, our analysis provides a lucid and pictorial interpretation of the behavior of solutions in the presence of EEFs and indicates that EEF-mediated catalysis should, in principle, be feasible in bulk setups, especially for nonpolar and mildly polar solvents. By application of the charge-transfer paradigm, it is shown that the emergence of OEEF catalysis in solution can be generalized to other reactions as well.
Topics & Concepts
ChemistryElectric fieldSolventPolarCatalysisPolarizabilityChemical physicsMoleculePolarity (international relations)Solvent effectsPolarization (electrochemistry)QuantumSolvent modelsComputational chemistryChemical polarityMolecular dynamicsField (mathematics)Physical chemistryOrganic chemistryQuantum mechanicsSolvationPhysicsBiochemistryCellPure mathematicsMathematicsMolecular Junctions and NanostructuresSpectroscopy and Quantum Chemical StudiesElectrochemical Analysis and Applications