Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis
Herein, we employ classical molecular dynamics simulations using the Drude oscillator-based polarizable force field, quantum chemical calculations, and ONIOM multiscale calculations to study (a) how an external field orders the solvent environment in a chemical reaction and then (b) whether in the absence of this same applied field the ordered solvent environment alone can electrostatically catalyze a chemical reaction when compared with the corresponding disordered solvent. Our results show...[Show more]
|Collections||ANU Research Publications|
|Source:||Journal of the American Chemical Society|
|Access Rights:||Open Access|
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