Control of chirality, bond flexing and anharmonicity in an electric field
Abstract
We located “hidden” S-character chirality in formally achiral glycine using a vector-based interpretation of the total electronic charge density distribution. We induced the formation of stereoisomers in glycine by the application of an electric field. Control of chirality was indicated from the proportionate response to a non-structurally distorting electric field. The bond-flexing was determined to be a measure of bond strain, which could be a factor of three lower or higher, depending on the direction of the electric field, than in the absence of the electric field. The bond-anharmonicity was found to be approximately independent of the electric field. We also compared the formally achiral glycine with the chiral molecules alanine and lactic acid, quantifying the preferences for the S and R stereoisomers. The proportional response of the chiral discrimination to the magnitude and direction of the applied electric field indicated use of the chirality discrimination as a molecular similarity measure.
Citation
Li , Z , Nie , X , Xu , T , Li , S , Yang , Y , Früchtl , H , van Mourik , T , Kirk , S R , Paterson , M J , Shigeta , Y & Jenkins , S 2021 , ' Control of chirality, bond flexing and anharmonicity in an electric field ' , International Journal of Quantum Chemistry , vol. Early View , e26793 . https://doi.org/10.1002/qua.26793
Publication
International Journal of Quantum Chemistry
Status
Peer reviewed
ISSN
0020-7608Type
Journal article
Rights
Copyright © 2021 Wiley Periodicals LLC. This work has been made available online in accordance with publisher policies or with permission. Permission for further reuse of this content should be sought from the publisher or the rights holder. This is the author created accepted manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1002/qua.26793
Description
The National Natural Science Foundation of China is gratefully acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province is also gratefully acknowledged for the support of S.J. and S.R.K. H.F. and T.v.M. gratefully acknowledge computational support via the EaStCHEM Research Computing Facility.Collections
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