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dc.creatorLopes, Juliana Fedoc-
dc.creatorNascimento Júnior, Clebio S.-
dc.creatorAnconi, Cleber P. A.-
dc.creatorSantos, Hélio F. dos-
dc.creatorAlmeida, Wagner B. de-
dc.date.accessioned2017-07-19T14:34:56Z-
dc.date.available2017-07-19T14:34:56Z-
dc.date.issued2015-11-
dc.identifier.citationLOPES, J. F. et al. Inclusion complex thermodynamics: the β-cyclodextrin and sertraline complex example. Journal of Molecular Graphics and Modelling, New York, v. 62, p. 11-17, Nov. 2015.pt_BR
dc.identifier.urihttp://www.sciencedirect.com/science/article/pii/S1093326315300413?via%3Dihubpt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/13397-
dc.description.abstractThermodynamic properties for β-cyclodextrin-Sertraline inclusion process was calculated at the density functional theory (DFT) level using the PBE0 functional with 6-31G(d,p), 6-31++G(d,p) and 6-311++G(2df,p) basis sets. Electron correlation was evaluated through Møller-Plesset second-order perturbation theory (MP2). The standard statistical thermodynamic approach was used to assess the entropic contribution to the Gibbs free energy value. According to our results, inclusion of hydration waters to describe the reactants and products in the complex formation reaction model is crucial in order to reproduce the experimental data and seems very coherent with basics thermodynamics yielding good agreement with experiment.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Molecular Graphics and Modellingpt_BR
dc.subjectSertralinept_BR
dc.subjectInclusion complexpt_BR
dc.subjectDensity functional theorypt_BR
dc.subjectSertralinapt_BR
dc.subjectComplexo de inclusãopt_BR
dc.subjectTeoria funcional da densidadept_BR
dc.titleInclusion complex thermodynamics: the β-cyclodextrin and sertraline complex examplept_BR
dc.typeArtigopt_BR
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