Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5008
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dc.contributor.authorNunes, Sandra C. C.-
dc.contributor.authorEusébio, M. Ermelinda S.-
dc.contributor.authorJesus, A. J. Lopes-
dc.contributor.authorRosado, Mário T. S.-
dc.contributor.authorRedinha, J. S.-
dc.date.accessioned2008-09-01T15:02:21Z-
dc.date.available2008-09-01T15:02:21Z-
dc.date.issued2008-09-01T15:02:21Z-
dc.identifier.citationJournal of Molecular Structure: THEOCHEM. In Press, Corrected Proof:en_US
dc.identifier.urihttp://hdl.handle.net/10316/5008-
dc.description.abstractIn this paper, a systematic exploration of all the possible conformers of 2-isopropylaminoethanol (2-IPAE) was carried out using the Density Functional Theory (B3LYP) and the 6-311++G(d,p) basis set. At this level, 66 unique conformers within a Gibbs energy range of ca. 31 kJ mol-1 were found in the potential energy surface and their geometrical and thermodynamic properties were determined and discussed. A significant molecular strain was evidenced by the dihedrals and distances between non-bonded hydrogen atoms. According to the geometrical parameters, a O-H···N hydrogen bond was found to be present in the three most stable conformers, representing 68% of the conformational composition at 298.15 K. The energetic and geometrical data derived from the DFT calculations were further complemented by a NBO analysis of the most stable conformers.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TGT-4SP3SK0-2/1/823e968aaafa83b518fa859a45fbcb50en_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subject2-Isopropylaminoethanolen_US
dc.subjectConformational analysisen_US
dc.subjectIntramolecular hydrogen bondingen_US
dc.subjectNBO analysisen_US
dc.subjectDFT calculationsen_US
dc.titleStructure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactionsen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.theochem.2008.05.028-
uc.controloAutoridadeSim-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Pharmacy-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
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.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0002-3060-5719-
crisitem.author.orcid0000-0002-5515-7721-
crisitem.author.orcid0000-0002-5953-976X-
crisitem.author.orcid0000-0001-5782-8819-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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