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Hyperconjugation is the source of helicity in perfluorinated n-alkanes

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dc.contributor.authorCormanich, Rodrigo A.
dc.contributor.authorO'Hagan, David
dc.contributor.authorBuehl, Michael
dc.date.accessioned2018-05-31T23:33:02Z
dc.date.available2018-05-31T23:33:02Z
dc.date.issued2017-06-21
dc.identifier250005766
dc.identifierceab0f4a-bb97-425d-9b56-4f007e90a41a
dc.identifier85020037643
dc.identifier000403839000031
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 . https://doi.org/10.1002/anie.201704112en
dc.identifier.issn1433-7851
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131801
dc.identifier.otherORCID: /0000-0002-0510-5552/work/68281272
dc.identifier.urihttps://hdl.handle.net/10023/13650
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.format.extent4
dc.format.extent737549
dc.language.isoeng
dc.relation.ispartofAngewandte Chemie International Editionen
dc.subjectConformational analysisen
dc.subjectDensity-functional calculationsen
dc.subjectFluorocarbonsen
dc.subjectHelical structuresen
dc.subjectHyperconjugationen
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subjectBDCen
dc.subjectR2Cen
dc.subject.lccQDen
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.identifier.doihttps://doi.org/10.1002/anie.201704112
dc.description.statusPeer revieweden
dc.date.embargoedUntil2018-05-31


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