Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5025
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dc.contributor.authorBreda, S.-
dc.contributor.authorReva, I.-
dc.contributor.authorFausto, R.-
dc.date.accessioned2008-09-01T15:02:39Z-
dc.date.available2008-09-01T15:02:39Z-
dc.date.issued2008-09-01T15:02:39Z-
dc.identifier.citationJournal of Molecular Structure. In Press, Corrected Proof:en_US
dc.identifier.urihttp://hdl.handle.net/10316/5025-
dc.description.abstractThe structure and vibrational spectra of two five-membered heterocyclic [alpha]-carbonyl compounds have been studied. The experimental FTIR spectra 2(5H)-furanone and 2(5H)-thiophenone monomers isolated in inert argon matrices at 10 K are reported and discussed. The interpretation of the experimental data is supported by vibrational calculations at the MP2 and DFT(B3LYP) levels of theory with the 6-311++G(d,p) basis set. Spectra/structure correlations were extracted from the data calculated for the two title compounds and for their six-membered ring analogues, [alpha]-pyrone and thiapyran-2-one. The vibrational frequencies of the CO, CC, CH and CH2 moieties were correlated with the ring size, atomic charges and the nature of heteroatom. Natural bond orbital analysis revealed important details of the electronic structure and dominant intramolecular interactions in 2(5H)-furanone and 2(5H)-thiophenone and provided an additional insight into their vibrational spectra.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TGS-4S0YXVN-2/1/795b19eafb7371b4ccc1c1984b5e1c8fen_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subjectMatrix-isolationen_US
dc.subjectInfrared spectroscopyen_US
dc.subject2(5H)-Furanoneen_US
dc.subject2(5H)-Thiophenoneen_US
dc.subjectMP2 and DFT calculationsen_US
dc.titleMolecular structure and vibrational spectra of 2(5H)-furanone and 2(5H)-thiophenone isolated in low temperature inert matrixen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.molstruc.2008.02.034-
uc.controloAutoridadeSim-
item.grantfulltextopen-
item.fulltextCom Texto completo-
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.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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