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dc.contributor.authorCormanich, R. A.
dc.contributor.authorRittner, R.
dc.contributor.authorFreitas, M. P.
dc.contributor.authorBuehl, M.
dc.date.accessioned2015-07-22T23:11:01Z
dc.date.available2015-07-22T23:11:01Z
dc.date.issued2014-09-28
dc.identifier.citationCormanich , R A , Rittner , R , Freitas , M P & Buehl , M 2014 , ' The seeming lack of CF … HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution ' Physical Chemistry Chemical Physics , vol. 16 , no. 36 , pp. 19212-19217 . https://doi.org/10.1039/c4cp02463jen
dc.identifier.issn1463-9076
dc.identifier.otherPURE: 151373334
dc.identifier.otherPURE UUID: 2b7d1f8b-3e06-4dca-8a1c-07b8485f4658
dc.identifier.otherWOS: 000341299500017
dc.identifier.otherScopus: 84906544686
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131804
dc.identifier.urihttp://hdl.handle.net/10023/7013
dc.descriptionThe authors acknowledge a Grant #2012/03933-5, São Paulo Research Foundation (FAPESP) for providing financial support for this research (scholarship to RAC #2011/01170-1, FAPESP). FAPEMIG (Minas Gerais Research Foundation) is also acknowledged, such as CNPq for fellowships (to RR and MPF) and a studentship (to RAC).en
dc.description.abstractNo CF…HO intramolecular hydrogen bonds (IHBs) in 2-fluoroethanol, 3-fluoropropanol and 4-fluorobutanol can be detected experimentally in solution by NMR and infrared spectroscopies. According to ab initio (MP2/aug-cc-pVDZ) and DFT calculations (B3LYP), a CF…HO IHB has no influence on the conformational behavior of 2-fluoroethanol, while it stabilises the global minima of 3-fluoropropanol and 4-fluorobutanol for the isolated molecules. Entropy and bulk solvation effects, even in nonpolar media, such as CCl4, cyclohexane and dichloromethane, are indicated to diminish the population of these global minima, apparently below the detection limit.en
dc.format.extent6en
dc.language.isoeng
dc.relation.ispartofPhysical Chemistry Chemical Physicsen
dc.rights© Royal Society of Chemistry 2014. This work is 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 http://dx.doi.org/10.1039/C4CP02463Jen
dc.subjectPhase electron-diffractionen
dc.subjectSpin coupling-constantsen
dc.subjectConformational-analysisen
dc.subjectAB-initioen
dc.subjectFluorineen
dc.subjectAcceptoren
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleThe seeming lack of CF…HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solutionen
dc.typeJournal articleen
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1039/c4cp02463j
dc.description.statusPeer revieweden
dc.date.embargoedUntil23-07-20
dc.identifier.urlhttp://www.rsc.org/suppdata/cp/c4/c4cp02463j/c4cp02463j1.pdf


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