Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5211
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dc.contributor.authorCacela, Constança-
dc.contributor.authorFausto, Rui-
dc.contributor.authorDuarte, Maria Leonor-
dc.date.accessioned2008-09-01T15:05:51Z-
dc.date.available2008-09-01T15:05:51Z-
dc.date.issued2001en_US
dc.identifier.citationVibrational Spectroscopy. 26:1 (2001) 113-131en_US
dc.identifier.urihttp://hdl.handle.net/10316/5211-
dc.description.abstractVibrational spectra of 1-amino-2-propanol (1AP) isolated in argon and krypton matrices at 14 K and of the pure liquid at room temperature were recorded and interpreted on the basis of ab initio MO calculations undertaken at the HF-SCF and MP2 levels of theory. For the first time, five different conformational states of monomeric 1AP could be experimentally observed and their vibrational signatures obtained. The observed conformers were found to correlate well with the most stable forms predicted by the MP2 calculations, the first and second lowest energy forms corresponding to conformers which exhibit a considerably strong intramolecular OH...N hydrogen bond (gG'g and g'Gg'), while the less abundant forms observed in the matrices (tG't, g'G't and tG'g') are characterized by having a relatively weak intramolecular NH...O bond. These results were reinforced by infrared solution studies of the compound in tetrachloroethylene. The experimental data obtained for the pure liquid, where OH...N intermolecular hydrogen bonding dominates, indicate that the preferred conformation of the monomeric unit within the aggregates is similar to conformer tG't.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6THW-4378TW2-D/1/882ed76574dfb8ce4839bb30bb511784en_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subject1-Amino-2-propanolen_US
dc.subjectIntra- and intermolecular hydrogen bondingen_US
dc.subjectInfrared and Raman spectraen_US
dc.subjectMatrix-isolationen_US
dc.subjectHF-SCF and MP2 6-31G* ab initio calculationsen_US
dc.titleA combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanolen_US
dc.typearticleen_US
dc.identifier.doi10.1016/S0924-2031(01)00112-6-
uc.controloAutoridadeSim-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
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.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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