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dc.contributor.authorPeng, Yuting
dc.contributor.authorYu, Wenjing
dc.contributor.authorFeng, Xinxin
dc.contributor.authorXu, Tianlv
dc.contributor.authorFrüchtl, Herbert
dc.contributor.authorvan Mourik, Tanja
dc.contributor.authorKirk, Steven R.
dc.contributor.authorJenkins, Samantha
dc.date.accessioned2022-09-21T10:30:03Z
dc.date.available2022-09-21T10:30:03Z
dc.date.issued2022-09-18
dc.identifier.citationPeng , Y , Yu , W , Feng , X , Xu , T , Früchtl , H , van Mourik , T , Kirk , S R & Jenkins , S 2022 , ' The cis -effect explained using next generation QTAIM ' , Molecules , vol. 27 , no. 18 , 6099 . https://doi.org/10.3390/molecules27186099en
dc.identifier.issn1420-3049
dc.identifier.otherPURE: 281321387
dc.identifier.otherPURE UUID: 13280aec-6424-4507-b42f-65d516c67375
dc.identifier.otherORCID: /0000-0001-6647-4266/work/119628163
dc.identifier.otherORCID: /0000-0001-7683-3293/work/119628513
dc.identifier.otherWOS: 000856892900001
dc.identifier.otherScopus: 85138394552
dc.identifier.urihttp://hdl.handle.net/10023/26047
dc.descriptionThe 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.abstractWe used next-generation QTAIM (NG-QTAIM) to explain the cis-effect for two families of molecules: C2X2 (X = H, F, Cl) and N2X2 (X = H, F, Cl). We explained why the cis-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (BCP) of the stress tensor trajectories Tσ(s) used to sample the Uσ-space cis- and trans-characteristics. The Tσ(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible Tσ(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the Tσ(s) with cis- and trans-characteristics, respectively, based on the relative ease of motion of the electronic charge density ρ(rb). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available.
dc.language.isoeng
dc.relation.ispartofMoleculesen
dc.rightsCopyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/4.0/).en
dc.subjectQTAIMen
dc.subjectNG-QTAIMen
dc.subjectcis effecten
dc.subjectDihaloetheneen
dc.subjectDihalodiazeneen
dc.subjectQD Chemistryen
dc.subjectT-DASen
dc.subject.lccQDen
dc.titleThe cis-effect explained using next generation QTAIMen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. Centre for Research into Equality, Diversity & Inclusionen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doihttps://doi.org/10.3390/molecules27186099
dc.description.statusPeer revieweden


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