Inclusion complex thermodynamics: the β-cyclodextrin and sertraline complex example

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorLopes, Juliana Fedoc-
Autor(es): dc.creatorNascimento Júnior, Clebio S.-
Autor(es): dc.creatorAnconi, Cleber P. A.-
Autor(es): dc.creatorSantos, Hélio F. dos-
Autor(es): dc.creatorAlmeida, Wagner B. de-
Data de aceite: dc.date.accessioned2026-02-09T12:52:45Z-
Data de disponibilização: dc.date.available2026-02-09T12:52:45Z-
Data de envio: dc.date.issued2017-07-19-
Data de envio: dc.date.issued2017-07-19-
Data de envio: dc.date.issued2015-11-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/13397-
Fonte completa do material: dc.identifierhttp://www.sciencedirect.com/science/article/pii/S1093326315300413?via%3Dihub-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1170067-
Descrição: dc.descriptionThermodynamic 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.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Molecular Graphics and Modelling-
Palavras-chave: dc.subjectSertraline-
Palavras-chave: dc.subjectInclusion complex-
Palavras-chave: dc.subjectDensity functional theory-
Palavras-chave: dc.subjectSertralina-
Palavras-chave: dc.subjectComplexo de inclusão-
Palavras-chave: dc.subjectTeoria funcional da densidade-
Título: dc.titleInclusion complex thermodynamics: the β-cyclodextrin and sertraline complex example-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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