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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.identifier215401177
dc.identifierfaec4047-6497-44e4-ad29-4be9ab5eae31
dc.identifier84940399134
dc.identifier000360115100008
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.otherORCID: /0000-0002-1095-7143/work/48131836
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.format.extent1507907
dc.language.isoeng
dc.relation.ispartofOrganic & Biomolecular Chemistryen
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.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doi10.1039/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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