Análise estrutural de ciclodextrinas: um estudo comparativo entre métodos teóricos clássicos e quânticos

Structural analysis of cyclodextrins: a comparative study of classical and quantum mechanical methods

dc.creatorBritto, Marta A. F. O.
dc.creatorNascimento Júnior, Clebio S.
dc.creatorSantos, Helio Ferreira dos
dc.date2019-02-27T15:33:39Z
dc.date2019-02-22
dc.date2019-02-27T15:33:39Z
dc.date2004-11
dc.date.accessioned2023-09-29T16:42:08Z
dc.date.available2023-09-29T16:42:08Z
dc.identifierhttp://dx.doi.org/10.1590/S0100-40422004000600008
dc.identifierhttps://repositorio.ufjf.br/jspui/handle/ufjf/9261
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9137990
dc.descriptionIn 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.
dc.description-
dc.formatapplication/pdf
dc.languagepor
dc.publisher-
dc.publisherBrasil
dc.publisher-
dc.relationQuímica Nova
dc.rightsAcesso Aberto
dc.subjectCyclodextrin
dc.subjectQuantum-mechanical calculation
dc.subjectMolecular mechanics
dc.subject-
dc.titleAnálise estrutural de ciclodextrinas: um estudo comparativo entre métodos teóricos clássicos e quânticos
dc.titleStructural analysis of cyclodextrins: a comparative study of classical and quantum mechanical methods
dc.typeArtigo de Periódico


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