Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17910
DC FieldValueLanguage
dc.contributor.authorJarmelo, S.-
dc.contributor.authorLapinski, L.-
dc.contributor.authorNowak, M. J.-
dc.contributor.authorCarey, P. R.-
dc.contributor.authorFausto, R.-
dc.date.accessioned2011-12-14T12:29:17Z-
dc.date.available2011-12-14T12:29:17Z-
dc.date.issued2005-06-09-
dc.identifier.urihttp://hdl.handle.net/10316/17910-
dc.description.abstractA systematic investigation of the conformational potential energy surface of neutral serine [HOCH2CHNH2COOH] and 3,3-dideutero-serine [HOCD2CHNH2COOH] was undertaken, revealing the existence of 61 different minima. The structures and vibrational spectra of the most stable conformers, which were estimated to have relative energies within 7 kJ mol-1 and account for ca. 93% of the total conformational population at room temperature, were calculated at both the MP2 and DFT/BLYP levels of theory with the 6-311++G(d,p) basis-set and used to interpret the spectroscopic data obtained for the compounds isolated in low-temperature inert matrixes. The assignment of the main spectral infrared features observed in the range 4000−400 cm-1 to the most stable conformers of serine was undertaken. In addition, UV irradiation (λ > 200 nm) of the matrix-isolated compounds was also performed, leading to decarboxylation, which was found to be strongly dependent on the conformation assumed by the reactant molecule.por
dc.language.isoengpor
dc.publisherAmerican Chemical Societypor
dc.rightsopenAccesspor
dc.titlePreferred Conformers and Photochemical (λ > 200 nm) Reactivity of Serine and 3,3-Dideutero-Serine In the Neutral Formpor
dc.typearticlepor
degois.publication.firstPage5689por
degois.publication.lastPage5707por
degois.publication.titleJ. Phys. Chem. A,por
dc.peerreviewedYespor
dc.identifier.doi10.1021/jp0511202-
degois.publication.volume109por
uc.controloAutoridadeSim-
item.grantfulltextopen-
item.languageiso639-1en-
item.fulltextCom Texto completo-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0001-5771-458X-
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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