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Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis

Xu, Longkun; Izgorodina, Ekaterina I; Coote, Michelle

Description

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]

CollectionsANU Research Publications
Date published: 2020-07-22
Type: Journal article
URI: http://hdl.handle.net/1885/209091
Source: Journal of the American Chemical Society
DOI: 10.1021/jacs.0c05643
Access Rights: Open Access

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