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dc.creatorBritto, Marta A. F. O.-
dc.creatorNascimento Júnior, Clebio S.-
dc.creatorSantos, Helio Ferreira dos-
dc.date.accessioned2019-02-27T15:33:39Z-
dc.date.available2019-02-22-
dc.date.available2019-02-27T15:33:39Z-
dc.date.issued2004-11-
dc.citation.volume27pt_BR
dc.citation.issue6pt_BR
dc.citation.spage882pt_BR
dc.citation.epage888pt_BR
dc.identifier.doihttp://dx.doi.org/10.1590/S0100-40422004000600008pt_BR
dc.identifier.urihttps://repositorio.ufjf.br/jspui/handle/ufjf/9261-
dc.description.abstractIn the present work, we analyzed the accuracy of distinct theoretical methods to reproduce the solid state structures of cyclodextrins. The a, b and g-cyclodextrins (CD) were considered and also their hydrates with included water molecules: a-CD.2H2O, b-CD.10H2O and g-CD.12H2O. The geometries were fully optimized using Molecular Mechanics (MM2), semiempirical (AM1 and PM3) and ab initio (HF/3-21G) methods and quantitatively compared with experimental data from X ray diffraction. The results obtained from the classical MM2 method were in best agreement with the experiment. The semiempirical and ab initio structures were also in satisfactory accordance with the experimental data. In general, the PM3 method was found to be more suitable than the AM1 to describe the CD geometries, mainly when the intramolecular hydrogen bonds are considered.pt_BR
dc.description.resumo-pt_BR
dc.languageporpt_BR
dc.publisher-pt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.initials-pt_BR
dc.relation.ispartofQuímica Novapt_BR
dc.rightsAcesso Abertopt_BR
dc.subjectCyclodextrinpt_BR
dc.subjectQuantum-mechanical calculationpt_BR
dc.subjectMolecular mechanicspt_BR
dc.subject.cnpq-pt_BR
dc.titleAnálise estrutural de ciclodextrinas: um estudo comparativo entre métodos teóricos clássicos e quânticospt_BR
dc.title.alternativeStructural analysis of cyclodextrins: a comparative study of classical and quantum mechanical methodspt_BR
dc.typeArtigo de Periódicopt_BR
Appears in Collections:Artigos de Periódicos



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