Stability and spatial arrangement of the 2,4-dichlorophenoxyacetic acid and β-cyclodextrin inclusion compound: a theoretical study

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dc.creatorPereira, Robson A.
dc.creatorAnconi, Cleber P. A.
dc.creatorNascimento Junior, Clebio S.
dc.creatorAlmeida, Wagner B. de
dc.creatorSantos, Hélio F. dos
dc.date.accessioned2017-07-14T16:27:39Z
dc.date.available2017-07-14T16:27:39Z
dc.date.issued2015-07-16
dc.description.abstractThe present letter reports results from a comprehensive theoretical analysis of the inclusion process involving 2,4-dichlorophenoxyacetic acid (2,4-D) and β-cyclodextrin (β-CD) for which the experimental data of formation is available. Spatial arrangement and stabilization energies were evaluated in gas phase and aqueous solution through density functional theory (DFT) and through the use of SMD implicit solvation approach. The discussed methodology was applied to predict the stability and identify the most favorable form (deprotonated or neutral) as well as the most probable spatial arrangement of the studied inclusion compound.pt_BR
dc.identifier.citationPEREIRA, R. A. et al. Stability and spatial arrangement of the 2,4-dichlorophenoxyacetic acid and β-cyclodextrin inclusion compound: a theoretical study. Chemical Physics Letters, Amsterdam, v. 633, p. 158-162, July 2015.pt_BR
dc.identifier.urihttps://repositorio.ufla.br/handle/1/13357
dc.identifier.urihttp://www.sciencedirect.com/science/article/pii/S0009261415003875pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsopenAccesspt_BR
dc.sourceChemical Physics Letterspt_BR
dc.subjectDichlorophenoxyacetic acidpt_BR
dc.subjectCyclodextrinpt_BR
dc.subjectDensity functional theorypt_BR
dc.subjectÁcido diclorofenoxiacéticopt_BR
dc.subjectCiclodextrinapt_BR
dc.subjectTeoria funcional da densidadept_BR
dc.titleStability and spatial arrangement of the 2,4-dichlorophenoxyacetic acid and β-cyclodextrin inclusion compound: a theoretical studypt_BR
dc.typeArtigopt_BR

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