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dc.contributor.authorTian, Tian
dc.contributor.authorXu, Tianlv
dc.contributor.authorvan Mourik, Tanja
dc.contributor.authorFrüchtl, Herbert
dc.contributor.authorKirk, Steven R.
dc.contributor.authorJenkins, Samantha
dc.identifier.citationTian , T , Xu , T , van Mourik , T , Früchtl , H , Kirk , S R & Jenkins , S 2019 , ' Next generation QTAIM for the design of quinone-based switches ' , Chemical Physics Letters , vol. 722 , pp. 110-118 .
dc.identifier.otherPURE: 258073146
dc.identifier.otherPURE UUID: 4b3fe0a3-291d-4a5e-9175-53209c6ceba8
dc.identifier.otherScopus: 85062906514
dc.identifier.otherORCID: /0000-0001-7683-3293/work/57088468
dc.identifier.otherWOS: 000462771900018
dc.identifier.otherORCID: /0000-0001-6647-4266/work/60887486
dc.descriptionThe National Natural Science Foundation of China is 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. The Royal Society is thanked by S.J., S.R.K, T.X, T.v.M and H.F. for support through an International Exchanges grant. We thank EaStCHEM for computational support via the EaStCHEM Research Computing Facility.en
dc.description.abstractInvestigation of the hydrogen transfer tautomerization process yielded metallic hydrogen bonds in the benzoquinone-like core of the switch. Bond-path framework sets B and Bσ, comprising a three-stranded, non-minimal 3-D bond, which included the familiar QTAIM bond-path and two additional paths defining the least and most preferred directions of electron density motion, were used with QTAIM and the stress-tensor respectively. The B and Bσ were visualized and uncovered the destabilizing effects on the hydrogen bond of the presence of an Fe atom. The lengths of B and Bσ quantified this effect and the dependence on the position of a fluorine substituent.
dc.relation.ispartofChemical Physics Lettersen
dc.rightsCopyright © 2019 Published by Elsevier B.V. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at
dc.subjectQD Chemistryen
dc.titleNext generation QTAIM for the design of quinone-based switchesen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews.Centre for Research into Equality, Diversity & Inclusionen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.description.statusPeer revieweden

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