Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5090
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dc.contributor.authorBreda, S.-
dc.contributor.authorReva, I. D.-
dc.contributor.authorLapinski, L.-
dc.contributor.authorNowak, M. J.-
dc.contributor.authorFausto, R.-
dc.date.accessioned2008-09-01T15:03:46Z-
dc.date.available2008-09-01T15:03:46Z-
dc.date.issued2006en_US
dc.identifier.citationJournal of Molecular Structure. 786:2-3 (2006) 193-206en_US
dc.identifier.urihttp://hdl.handle.net/10316/5090-
dc.description.abstractThe vibrational spectra of monomeric diazines (pyrazine, pyrimidine and pyridazine) isolated in solid argon and of the neat crystalline phase of these compounds, at 10 K, are reported and discussed. Full assignment of the spectra is presented, providing evidence that the assignments of several bands previously undertaken for the compounds under other experimental conditions (e.g., gas phase, neat liquid or solution) shall be reconsidered. The interpretation of the experimental data is supported by extensive DFT calculations performed with the B3LYP functional and the 6-311++G(d,p) basis set and by comparison with the anharmonic vibrational calculations reported by Boese and Martin [J.Phys.Chem. A, 108 (2004) 3085] and Berezin et al. [Russian J.Phys.Chem., 79 (2005) 425; Opt.Spectrosc., 97 (2004) 201]. Spectra/structure correlations were extracted from the data, enabling to conclude that, while the [pi]-electron systems in both pyrazine and pyrimidine rings are strongly delocalized over all heavy-atoms, in pyridazine the canonical form with one CC and two CN double bonds strongly predominates. Finally, the UV-induced photoisomerization of matrix isolated monomeric pyrazine to pyrimidine is reported.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TGS-4HDGBX8-2/1/ffab18c394fe2de84bde7bdedcc73466en_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subjectPyridazineen_US
dc.subjectPyrimidineen_US
dc.subjectPyrazineen_US
dc.subjectMatrix isolationen_US
dc.subjectIR spectroscopyen_US
dc.subjectPhotolysisen_US
dc.titleInfrared spectra of pyrazine, pyrimidine and pyridazine in solid argonen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.molstruc.2005.09.010-
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
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.orcid0000-0003-2896-4007-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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