Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5129
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dc.contributor.authorRozenberg, M.-
dc.contributor.authorShoham, G.-
dc.contributor.authorReva, I.-
dc.contributor.authorFausto, R.-
dc.date.accessioned2008-09-01T15:04:27Z-
dc.date.available2008-09-01T15:04:27Z-
dc.date.issued2004en_US
dc.identifier.citationSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 60:10 (2004) 2323-2336en_US
dc.identifier.urihttp://hdl.handle.net/10316/5129-
dc.description.abstractThe FTIR spectra of pure NH and isotopically diluted (NH/ND and ND/NH) polycrystalline uracil and thymine were measured in the range 4000-400 cm-1 at temperatures from 300 to 10 K. For the first time, the essentially narrow bands corresponding to the uncoupled stretching ([nu]1) and out of plane bending ([nu]4) NH proton modes of uracil and thymine were observed in the solid phase. It was found that in the [nu]4 region the spectra reveal more details on the H-bond interactions present in both solids than in the [nu]1 range. The frequencies of the various bands observed in both spectral regions were used for estimation of the H-bond energy, using empirical correlations between this property and both the red shift of [nu]1 and the blue shift of [nu]4 that occur upon crystallization due to the establishment of the H-bonds. The results are compared with known thermodynamic, structural and theoretical data. The IR data also suggest that the H-bond networks of both crystals contain, besides the two NH...O=C bonds revealed by X-ray experiments, additional types of H-bonds, which do not show long range periodicity and, thus, cannot be detected by the conventional structural methods. The assignment of some other bands in the spectra of both substances was also reviewed.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6VNG-4C47MK6-4/1/d120a62d80febb9fc9258acd93e7b470en_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subjectThymineen_US
dc.subjectH-bonding in solidsen_US
dc.subjectLow temperature FTIR spectraen_US
dc.subjectIsotopic dilutionen_US
dc.titleLow temperature Fourier transform infrared spectra and hydrogen bonding in polycrystalline uracil and thymineen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.saa.2003.12.006-
uc.controloAutoridadeSim-
item.grantfulltextopen-
item.languageiso639-1en-
item.fulltextCom Texto completo-
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.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0001-5983-7743-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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