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dc.contributor.authorCormanich, Rodrigo A.
dc.contributor.authorO'Hagan, David
dc.contributor.authorBuehl, Michael
dc.identifier.citationCormanich , R A , O'Hagan , D & Buehl , M 2017 , ' Hyperconjugation is the source of helicity in perfluorinated n -alkanes ' , Angewandte Chemie International Edition , vol. 56 , no. 27 , pp. 7867-7870 .
dc.identifier.otherPURE: 250005766
dc.identifier.otherPURE UUID: ceab0f4a-bb97-425d-9b56-4f007e90a41a
dc.identifier.otherScopus: 85020037643
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131801
dc.identifier.otherWOS: 000403839000031
dc.identifier.otherORCID: /0000-0002-0510-5552/work/68281272
dc.descriptionThe authors thank FAPESP and EaStCHEM funding agencies.en
dc.description.abstractHyperconjugative, steric and electrostatic effects were evaluated as possible sources of the helicity in linear perfluorinated alkanes through analysis of natural bond orbitals and classical electrostatics. Contrary to previous rationalisations, which indicate dominating steric or electrostatic effects, this analysis indicates that hyperconjugative stabilisation through σCC-> σ*CF interactions are the underlying driving force for the origin of the observed helicity in perfluoroalkanes
dc.relation.ispartofAngewandte Chemie International Editionen
dc.rights© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. 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.subjectConformational analysisen
dc.subjectDensity-functional calculationsen
dc.subjectHelical structuresen
dc.subjectQD Chemistryen
dc.titleHyperconjugation is the source of helicity in perfluorinated n-alkanesen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.Biomedical Sciences Research Complexen
dc.description.statusPeer revieweden

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