Mixed chiral and achiral character in substituted ethane : a next generation QTAIM perspective
MetadataShow full item record
We use the newly introduced spanning stress tensor trajectory Uσ-space construction within next generation quantum theory of atoms in molecules (NG-QTAIM) for a chirality investigation of singly and doubly substituted ethane with halogen substituents: F, Cl, Br. Singly substituted ethane was overall achiral comprising cancelling chiral components in Uσ-space. The resultant axial bond critical point (BCP) sliding responded more strongly to the increase in atomic number of the substituted halogen than the chirality. The presence of the very light F atom was found responsible for a very high degree of achiral character of the doubly substituted ethane.
Li , Z , Xu , T , Früchtl , H , van Mourik , T , Kirk , S R & Jenkins , S 2022 , ' Mixed chiral and achiral character in substituted ethane : a next generation QTAIM perspective ' , Chemical Physics Letters , vol. 803 , 139762 . https://doi.org/10.1016/j.cplett.2022.139762
Chemical Physics Letters
Copyright © 2022 Elsevier B.V. All rights reserved. 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/10.1016/j.cplett.2022.139762
DescriptionFunding: 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.
Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.