Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether

Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether

In this study, we investigate the influence of chiral and achiral cations on the enantiomerization of biphenylic anions in <i>n</i>-butylmethylether and water. In addition to the impact of the cations and solvent molecules on the free energy profile of rotation, we also explore if chiral...

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Bibliographic Details
Main Authors: Veronika Zeindlhofer, Phillip Hudson, Ádám Márk Pálvölgyi, Matthias Welsch, Mazin Almarashi, H. Lee Woodcock, Bernard Brooks, Katharina Bica-Schröder, Christian Schröder
Format: Article
Language:English
Published: MDPI AG 2020-08-01
Series:International Journal of Molecular Sciences
Subjects:
chiral ionic liquids
biphenyl
chirality transfer
molecular dynamics simulations
Online Access:https://www.mdpi.com/1422-0067/21/17/6222

Internet

https://www.mdpi.com/1422-0067/21/17/6222

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