Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5264
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dc.contributor.authorSilva, Constança F. P.-
dc.contributor.authorDuarte, Maria Leonor T. S.-
dc.contributor.authorFausto, Rui-
dc.date.accessioned2008-09-01T15:06:45Z-
dc.date.available2008-09-01T15:06:45Z-
dc.date.issued1999en_US
dc.identifier.citationJournal of Molecular Structure. 482-483:(1999) 591-599en_US
dc.identifier.urihttp://hdl.handle.net/10316/5264-
dc.description.abstractConformational isomerism in isolated and liquid 2-aminoethanol was investigated by a concerted molecular orbital and vibrational spectroscopic approach. The molecular structures, relative energies, dipole moments and vibrational spectra (both infrared and Raman) of the various possible conformers of the studied compound were calculated, using the extended 6-31G* basis set at the HF-SCF ab initio level of theory. The theoretical results were then used to interpret infrared and Raman data obtained under different experimental conditions. It was found that none of the most populated conformational states existing in the pure liquid (where intermolecular H-bonding occurs extensively)-the gGt and tTt conformers - , correspond to the conformational ground state for the isolated 2-aminoethanol molecule - the intramolecularly H-bonded g'Gg' conformer.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TGS-40D60M5-3T/1/fb782f2e3c62f7deac60dcc181407c9ben_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subject2-Aminoethanolen_US
dc.subjectConformational isomerismen_US
dc.subjectInfrared spectraen_US
dc.subject6-31G* ab initio calculationsen_US
dc.subjectIntra and intermolecular hydrogen bondingen_US
dc.titleA concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanolen_US
dc.typearticleen_US
dc.identifier.doi10.1016/S0022-2860(98)00794-7-
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.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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