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Chiral and steric effects in ethane : a next generation QTAIM interpretation
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dc.contributor.author | Li, Zi | |
dc.contributor.author | Xu, Tianlv | |
dc.contributor.author | Früchtl, Herbert | |
dc.contributor.author | van Mourik, Tanja | |
dc.contributor.author | Kirk, Steven R. | |
dc.contributor.author | Jenkins, Samantha | |
dc.date.accessioned | 2023-05-01T23:42:38Z | |
dc.date.available | 2023-05-01T23:42:38Z | |
dc.date.issued | 2022-08-01 | |
dc.identifier | 279402985 | |
dc.identifier | 71de6019-c13d-458a-9601-1fc2d8ff0e30 | |
dc.identifier | 85129259351 | |
dc.identifier | 000831034400007 | |
dc.identifier.citation | Li , Z , Xu , T , Früchtl , H , van Mourik , T , Kirk , S R & Jenkins , S 2022 , ' Chiral and steric effects in ethane : a next generation QTAIM interpretation ' , Chemical Physics Letters , vol. 800 , 139669 . https://doi.org/10.1016/j.cplett.2022.139669 | en |
dc.identifier.issn | 0009-2614 | |
dc.identifier.other | RIS: urn:D17E72EE583475A95668F6275EA0A540 | |
dc.identifier.other | ORCID: /0000-0001-6647-4266/work/112711305 | |
dc.identifier.other | ORCID: /0000-0001-7683-3293/work/112711335 | |
dc.identifier.uri | https://hdl.handle.net/10023/27481 | |
dc.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. | en |
dc.description.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 ‘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. | |
dc.format.extent | 6 | |
dc.format.extent | 1182035 | |
dc.format.extent | 3385748 | |
dc.language.iso | eng | |
dc.relation.ispartof | Chemical Physics Letters | en |
dc.subject | Steric effects | en |
dc.subject | Hyperconjugation | en |
dc.subject | Ethane | en |
dc.subject | Chiral | en |
dc.subject | Next generation QTAIM | en |
dc.subject | QD Chemistry | en |
dc.subject | E-NDAS | en |
dc.subject | MCC | en |
dc.subject.lcc | QD | en |
dc.title | Chiral and steric effects in ethane : a next generation QTAIM interpretation | en |
dc.type | Journal article | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. Centre for Research into Equality, Diversity & Inclusion | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | https://doi.org/10.1016/j.cplett.2022.139669 | |
dc.description.status | Peer reviewed | en |
dc.date.embargoedUntil | 2023-05-02 |
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