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Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/13397

Title: Inclusion complex thermodynamics: the β-cyclodextrin and sertraline complex example
???metadata.dc.creator???: Lopes, Juliana Fedoc
Nascimento Júnior, Clebio S.
Anconi, Cleber P. A.
Santos, Hélio F. dos
Almeida, Wagner B. de
Keywords: Sertraline
Inclusion complex
Density functional theory
Complexo de inclusão
Teoria funcional da densidade
Publisher: Elsevier
Issue Date: Nov-2015
Citation: LOPES, 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.
Abstract: Thermodynamic 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.
URI: http://www.sciencedirect.com/science/article/pii/S1093326315300413?via%3Dihub
???metadata.dc.language???: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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