Mixed chiral and achiral character in substituted ethane: a next generation QTAIM perspective

Zi Li; Tianlv Xu; Herbert Früchtl; Tanja van Mourik; Steven R. Kirk; Samantha Jenkins

doi:10.1016/j.cplett.2022.139762

Mixed chiral and achiral character in substituted ethane: a next generation QTAIM perspective

Zi Li, Tianlv Xu, Herbert Früchtl, Tanja van Mourik, Steven R. Kirk^*, Samantha Jenkins^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

We use the newly introduced spanning stress tensor trajectory U_σ-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 U_σ-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.

Original language	English
Article number	139762
Number of pages	8
Journal	Chemical Physics Letters
Volume	803
Early online date	12 Jul 2022
DOIs	https://doi.org/10.1016/j.cplett.2022.139762
Publication status	Published - 16 Sept 2022

Keywords

Achiral
Chiral
Ethane
Next Generation QTAIM
Halogen

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10.1016/j.cplett.2022.139762

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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
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@article{5e7d92f6a6434a9697cd7d7d224c76ae,

title = "Mixed chiral and achiral character in substituted ethane: a next generation QTAIM perspective",

abstract = "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.",

keywords = "Achiral, Chiral, Ethane, Next Generation QTAIM, Halogen",

author = "Zi Li and Tianlv Xu and Herbert Fr{\"u}chtl and {van Mourik}, Tanja and Kirk, {Steven R.} and Samantha Jenkins",

note = "Funding: 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.",

year = "2022",

month = sep,

day = "16",

doi = "10.1016/j.cplett.2022.139762",

language = "English",

volume = "803",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier Science BV",

}

TY - JOUR

T1 - Mixed chiral and achiral character in substituted ethane

T2 - a next generation QTAIM perspective

AU - Li, Zi

AU - Xu, Tianlv

AU - Früchtl, Herbert

AU - van Mourik, Tanja

AU - Kirk, Steven R.

AU - Jenkins, Samantha

N1 - Funding: 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.

PY - 2022/9/16

Y1 - 2022/9/16

N2 - 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.

AB - 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.

KW - Achiral

KW - Chiral

KW - Ethane

KW - Next Generation QTAIM

KW - Halogen

UR - https://arxiv.org/abs/2204.01260

U2 - 10.1016/j.cplett.2022.139762

DO - 10.1016/j.cplett.2022.139762

M3 - Article

SN - 0009-2614

VL - 803

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 139762

ER -

Mixed chiral and achiral character in substituted ethane: a next generation QTAIM perspective

Abstract

Keywords

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