Zeitschriftenartikel:
V. Zeindlhofer, P. Hudson, Á. Pálvölgyi, M. Welsch, M. Almarashi, H. Woodcock, B. Brooks, K. Schröder, C. Schröder:
"Enantiomerization of axially chiral biphenyls: Polarizable md simulations in water and butylmethylether";
International Journal of Molecular Sciences,
21
(2020),
17;
S. 6222
- 6240.
Kurzfassung englisch:
In this study, we investigate the influence of chiral and achiral cations on the enantiomerization of biphenylic anions in n-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 chirality transfer between a chiral cation and the biphenylic anion is possible, i.e., if pairing with a chiral cation can energetically favour one conformer of the anion via diastereomeric complex formation. The quantum-mechanical calculations are accompanied by polarizable MD simulations using umbrella sampling to study the impact of solvents of different polarity in more detail. We also discuss how accurate polarizable force fields for biphenylic anions can be constructed from quantum-mechanical reference data.
"Offizielle" elektronische Version der Publikation (entsprechend ihrem Digital Object Identifier - DOI)
http://dx.doi.org/10.3390/ijms21176222
Erstellt aus der Publikationsdatenbank der Technischen Universität Wien.