Theoretical inclusion of deprotonated 2,4-D and dicamba pesticides in ß-cyclodextrin

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorPereira, Robson A.-
Autor(es): dc.creatorBorges, Willian Miguel da Silva-
Autor(es): dc.creatorPeraro, Cristian Rossi-
Autor(es): dc.creatorAnconi, Cleber P. A.-
Data de aceite: dc.date.accessioned2026-02-09T12:31:34Z-
Data de disponibilização: dc.date.available2026-02-09T12:31:34Z-
Data de envio: dc.date.issued2018-07-06-
Data de envio: dc.date.issued2018-07-06-
Data de envio: dc.date.issued2016-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/29569-
Fonte completa do material: dc.identifierhttps://www.infona.pl/resource/bwmeta1.element.springer-doi-10_1007-S10847-016-0665-5-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1163050-
Descrição: dc.descriptionIn the present work the SMD solvation model and distinct functionals (PBE0, B97-D and M06-2X) were applied to investigate the best approach to study CD inclusion compounds. Within this work 2,4D and dicamba inclusion compounds were used as reference to test the theoretical methodology. Molecular Dynamics simulations were also performed. The Gibbs free energy in condensed phase accounted for the experimental findings for B97-D and M06-2X being the former outcomes in best agreement to experimental data. Molecular dynamics simulations did not produce any reliable information for the inclusion compounds under investigation in function of the huge fluctuations identified.-
Idioma: dc.languageen-
Publicador: dc.publisherInfona-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Inclusion Phenomena and Macrocyclic Chemistry-
Palavras-chave: dc.subjectCyclodextrin-
Palavras-chave: dc.subjectMolecular dynamics-
Palavras-chave: dc.subjectDicamba-
Palavras-chave: dc.subjectCiclodextrina-
Palavras-chave: dc.subjectDinâmica Molecular-
Título: dc.titleTheoretical inclusion of deprotonated 2,4-D and dicamba pesticides in ß-cyclodextrin-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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