Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/13397
Título: Inclusion complex thermodynamics: the β-cyclodextrin and sertraline complex example
Palavras-chave: Sertraline
Inclusion complex
Density functional theory
Sertralina
Complexo de inclusão
Teoria funcional da densidade
Data do documento: Nov-2015
Editor: Elsevier
Citação: 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.
Resumo: 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
http://repositorio.ufla.br/jspui/handle/1/13397
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