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Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol.

dc.contributor.authorHeger, Matthias
dc.contributor.authorOtto, Katharina E.
dc.contributor.authorMata, Ricardo A.
dc.contributor.authorSuhm, Martin A.
dc.date.accessioned2015-06-03T07:13:28Z
dc.date.available2015-06-03T07:13:28Z
dc.date.issued2015-04-21
dc.identifier.citationHeger, Matthias; Otto, Katharina E; Mata, Ricardo A; Suhm, Martin A (2015): Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol. - Physical chemistry chemical physics : PCCP, Vol. 17, Nr. 15, p. 9899-909
dc.relation.ISSN1463-9084
dc.identifier.urihttp://resolver.sub.uni-goettingen.de/purl?gs-1/11809
dc.description.abstractThe intramolecular OH···F hydrogen bond in 3,3,3-trifluoropropanol (TFP) exerts a subtle stabilizing effect that, when compared to the non-fluorinated analog, reorders the five distinguishable conformers and widens the gap between the two most stable structures. Here, we combine findings from Raman spectroscopy in supersonic expansions and high-level quantum-chemical calculations to bracket the energy difference between the two most stable TFP structures at 1.7(5) kJ mol(-1). The torsional potential energy surface suggests consecutive backbone and OH torsional motions for the conformer interconversion, which are discussed in the framework of supersonic jet cooling as a function of nozzle temperature. The picture of a bistable cold molecule with trans or gauche backbone emerges, in which the OH group controls the energy difference and modulates the high barrier separating the heavy atom frames.
dc.languageeng
dc.language.isoeng
dc.rightsopenAccess
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/
dc.subjecttrifluoropropanol; heavy atom frames;
dc.titleBracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol.
dc.typejournalArticle
dc.identifier.doi10.1039/c4cp05868b
dc.type.versionpublishedVersion
dc.bibliographicCitation.volume17
dc.bibliographicCitation.issue15
dc.bibliographicCitation.firstPage9899
dc.bibliographicCitation.lastPage9909
dc.type.subtypejournalArticle
dc.identifier.pmid25776939
dc.description.statuspeerReviewed
dc.bibliographicCitation.journalPhysical chemistry chemical physics : PCCP


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