Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/25762
DC FieldValueLanguage
dc.contributor.authorLopes, Rui P.-
dc.contributor.authorValero, Rosendo-
dc.contributor.authorTomkinson, John-
dc.contributor.authorMarques, M. P. M.-
dc.contributor.authorCarvalho, Luís A. E. Batista de-
dc.date.accessioned2014-05-21T11:27:53Z-
dc.date.available2014-05-21T11:27:53Z-
dc.date.issued2013-
dc.identifier.urihttp://hdl.handle.net/10316/25762-
dc.description.abstractA full conformational study of solid-state anhydrous adenine is reported, using vibrational spectroscopy techniques coupled to DFT calculations, for the isolated molecule and the solid. In both cases, the N9Hamino tautomer was found to be the predominant species, followed by the N7H-amino form. An excellent agreement was achieved between experiment and theory, both for wavenumbers and intensities (without the need for scaling). A complete spectral assignment was performed, since all vibrational spectroscopic techniques were available to this study – FTIR, Raman and INS – allowing us to detect and interpret even the lowest frequency vibrational bands, not previously accessed. The quantum mechanical calculations presently carried out represent the highest theoretical level applied so far to the study of nucleobases.por
dc.description.sponsorshipThe authors acknowledge financial support from the Portuguese Foundation for Science and Technology – PEst-OE/QUI/ UI0070/2011. The INS work was supported by the European Commission under the 7th Framework Programme through the Key Action: Strengthening the European Research Area, Research Infrastructures (Contract no: CP-CSA_INFRA-2008- 1.1.1 Number 226507-NMI3).por
dc.language.isoengpor
dc.publisherThe Royal Society of Chemistry and the Centre National de la Recherche Scientifiquepor
dc.rightsopenAccesspor
dc.titleApplying vibrational spectroscopy to the study of nucleobases – adenine as a case-studypor
dc.typearticlepor
degois.publication.firstPage2691por
degois.publication.lastPage2699por
degois.publication.issue9por
degois.publication.titleNew Journal of Chemistrypor
dc.relation.publisherversionhttp://pubs.rsc.org/en/Content/ArticleLanding/2013/NJ/c3nj00445g#!divAbstractpor
dc.peerreviewedYespor
dc.identifier.doi10.1039/c3nj00445g-
degois.publication.volume1837por
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.orcid0000-0002-8391-0055-
crisitem.author.orcid0000-0002-8059-8537-
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais
Files in This Item:
File Description SizeFormat
c3nj00445g.pdf1.68 MBAdobe PDFView/Open
Show simple item record

SCOPUSTM   
Citations

13
checked on May 29, 2020

WEB OF SCIENCETM
Citations 5

19
checked on Nov 2, 2021

Page view(s)

233
checked on Nov 26, 2021

Download(s)

271
checked on Nov 26, 2021

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.