Please use this identifier to cite or link to this item: http://hdl.handle.net/10773/21024
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dc.contributor.authorAraujo, Joao M. M.pt
dc.contributor.authorPereiro, Ana B.pt
dc.contributor.authorLopes, Jose N. Canongiapt
dc.contributor.authorRebelo, Luis P. N.pt
dc.contributor.authorMarrucho, Isabel M.pt
dc.date.accessioned2017-12-07T20:07:50Z-
dc.date.issued2013pt
dc.identifier.issn1520-6106pt
dc.identifier.urihttp://hdl.handle.net/10773/21024-
dc.description.abstractThe dissolution of uracil-a pyrimidine nucleic acid base-in the ionic liquid 1-ethyl-3-methylimidazolium acetate ([C(2)mim][CH3COO]) has been investigated by methods of H-1 and C-13 NMR spectroscopy, H-1-H-1 NOESY NMR spectroscopy, and quantum chemical calculations. The uracil-[C(2)mim][CH3COO] interactions that define the dissolution mechanism comprise the hydrogen bonds between the oxygen atoms of the acetate anion and the hydrogen atoms of the N1-H and N3-H groups of uracil and also the hydrogen bonds between the most acidic aromatic hydrogen atom (H2) of the imidazolium cation and the oxygen atoms of the carbonyl groups of uracil. The bifunctional solvation nature of the ionic liquid can be inferred from the presence of interactions between both ions of the ionic liquid and the uracil molecule. The location of such interaction sites was revealed using NMR data (H-1 and C-13 chemical shifts both in the IL and in the uracil molecule), complemented by DFT calculations. NOESY experiments provided additional evidence concerning the cation uracil interactions.pt
dc.language.isoengpt
dc.publisherAMER CHEMICAL SOCpt
dc.relationinfo:eu-repo/grantAgreement/FCT/SFRH/SFRH%2FBPD%2F65981%2F2009/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/SFRH/SFRH%2FBPD%2F84433%2F2012/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/104554/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/101794/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/118800/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/COMPETE/132936/PTpt
dc.rightsrestrictedAccesspor
dc.subjectN-BODY CLUSTERSpt
dc.subjectCARBOXYLIC-ACIDSpt
dc.subjectBONDED COMPLEXESpt
dc.subjectMASS-SPECTROMETRYpt
dc.subjectINORGANIC SALTSpt
dc.subjectPHASE-BEHAVIORpt
dc.subjectCARBON-DIOXIDEpt
dc.subjectCELLULOSEpt
dc.subjectWATERpt
dc.subjectDENSITYpt
dc.titleHydrogen-Bonding and the Dissolution Mechanism of Uracil in an Acetate Ionic Liquid: New Insights from NMR Spectroscopy and Quantum Chemical Calculationspt
dc.typearticlept
dc.peerreviewedyespt
ua.distributioninternationalpt
degois.publication.firstPage4109pt
degois.publication.issue15pt
degois.publication.lastPage4120pt
degois.publication.titleJOURNAL OF PHYSICAL CHEMISTRY Bpt
degois.publication.volume117pt
dc.date.embargo10000-01-01-
dc.relation.publisherversion10.1021/jp400749jpt
dc.identifier.doi10.1021/jp400749jpt
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