Chiral and steric effects in ethane: a next generation QTAIM interpretation

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

doi:10.1016/j.cplett.2022.139669

Chiral and steric effects in ethane: a next generation QTAIM interpretation

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 introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane. A new isomer type Q_σ is discovered in addition to S_σ and R_σ stereoisomers in the stress tensor trajectory U_σ-space. The Q_σ isomer is defined to be a ‘null-isomer’ since the value of the chirality-helicity function ≈ 0. The presence of chiral contributions suggests that steric effects, rather than hyper-conjugation, explain the staggered geometry of ethane. The steric effects, within the NG-QTAIM interpretation, are reduced by a factor of two using an electric-field directed down a CH bond.

Original language	English
Article number	139669
Number of pages	6
Journal	Chemical Physics Letters
Volume	800
Early online date	2 May 2022
DOIs	https://doi.org/10.1016/j.cplett.2022.139669
Publication status	Published - 1 Aug 2022

Keywords

Steric effects
Hyperconjugation
Ethane
Chiral
Next generation QTAIM

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Cite this

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title = "Chiral and steric effects in ethane: a next generation QTAIM interpretation",

abstract = "We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane. A new isomer type Qσ is discovered in addition to Sσ and Rσ stereoisomers in the stress tensor trajectory Uσ-space. The Qσ isomer is defined to be a {\textquoteleft}null-isomer{\textquoteright} since the value of the chirality-helicity function ≈ 0. The presence of chiral contributions suggests that steric effects, rather than hyper-conjugation, explain the staggered geometry of ethane. The steric effects, within the NG-QTAIM interpretation, are reduced by a factor of two using an electric-field directed down a CH bond.",

keywords = "Steric effects, Hyperconjugation, Ethane, Chiral, Next generation QTAIM",

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

note = "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 = aug,

day = "1",

doi = "10.1016/j.cplett.2022.139669",

language = "English",

volume = "800",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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TY - JOUR

T1 - Chiral and steric effects in ethane

T2 - a next generation QTAIM interpretation

AU - Li, Zi

AU - Xu, Tianlv

AU - Früchtl, Herbert

AU - van Mourik, Tanja

AU - Kirk, Steven R.

AU - Jenkins, Samantha

N1 - 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 - 2022/8/1

Y1 - 2022/8/1

N2 - We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane. A new isomer type Qσ is discovered in addition to Sσ and Rσ stereoisomers in the stress tensor trajectory Uσ-space. The Qσ isomer is defined to be a ‘null-isomer’ since the value of the chirality-helicity function ≈ 0. The presence of chiral contributions suggests that steric effects, rather than hyper-conjugation, explain the staggered geometry of ethane. The steric effects, within the NG-QTAIM interpretation, are reduced by a factor of two using an electric-field directed down a CH bond.

AB - We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane. A new isomer type Qσ is discovered in addition to Sσ and Rσ stereoisomers in the stress tensor trajectory Uσ-space. The Qσ isomer is defined to be a ‘null-isomer’ since the value of the chirality-helicity function ≈ 0. The presence of chiral contributions suggests that steric effects, rather than hyper-conjugation, explain the staggered geometry of ethane. The steric effects, within the NG-QTAIM interpretation, are reduced by a factor of two using an electric-field directed down a CH bond.

KW - Steric effects

KW - Hyperconjugation

KW - Ethane

KW - Chiral

KW - Next generation QTAIM

U2 - 10.1016/j.cplett.2022.139669

DO - 10.1016/j.cplett.2022.139669

M3 - Article

SN - 0009-2614

VL - 800

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 139669

ER -

Chiral and steric effects in ethane: a next generation QTAIM interpretation

Abstract

Keywords

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