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Understanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study.

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dc.contributor.authorCormanich, Rodrigo Antonio
dc.contributor.authorBuehl, Michael
dc.contributor.authorRittner, Roberto
dc.date.accessioned2016-07-20T23:31:14Z
dc.date.available2016-07-20T23:31:14Z
dc.date.issued2015-09-21
dc.identifier.citationCormanich , R A , Buehl , M & Rittner , R 2015 , ' Understanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study. ' , Organic & Biomolecular Chemistry , vol. 13 , no. 35 , pp. 9206-9213 . https://doi.org/10.1039/C5OB01296Aen
dc.identifier.issn1477-0520
dc.identifier.otherPURE: 215401177
dc.identifier.otherPURE UUID: faec4047-6497-44e4-ad29-4be9ab5eae31
dc.identifier.otherScopus: 84940399134
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131836
dc.identifier.otherWOS: 000360115100008
dc.identifier.urihttps://hdl.handle.net/10023/9181
dc.descriptionThe authors thank EaStCHEM, CNPq and FAPESP for the studentship (to R.A.C. #2011/01170-1, FAPESP), as is CNPq for the fellowship (R.R.).en
dc.description.abstractThe conformational behaviour of Ac-Ala-NHMe was studied for the compound in the gas-phase and in solution by theoretical calculations and experimental 1H NMR. The conformational preferences of this compound showed to be resultant from a complex interplay between the strengths of possible intramolecular hydrogen bonds, steric interactions, hyperconjugation, entropy effects and the overall dipole moments. The Ac-Ala-N(Me)2 derivative was used in order to simulate the effect of polar protic solvents in disrupting intramolecular hydrogen bonds involving the -NHMe group in Ac-Ala-NHMe.
dc.format.extent8
dc.language.isoeng
dc.relation.ispartofOrganic & Biomolecular Chemistryen
dc.rightsCopyright 2015 the Authors. 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 https://dx.doi.org/10.1039/C5OB01296Aen
dc.subjectDipeptide modelsen
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subject.lccQDen
dc.titleUnderstanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study.en
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/C5OB01296A
dc.description.statusPeer revieweden
dc.date.embargoedUntil2016-07-21
dc.identifier.urlhttp://www.rsc.org/suppdata/c5/ob/c5ob01296a/c5ob01296a1.pdfen


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