1. RI UFLA
  2. Instituto de Ciências Naturais - ICN
  3. Departamento de Química - DQI
  4. DQI - Artigos publicados em periódicos
Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/29569
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Campo DCValorIdioma
dc.creatorPereira, Robson A.-
dc.creatorBorges, Willian Miguel da Silva-
dc.creatorPeraro, Cristian Rossi-
dc.creatorAnconi, Cleber P. A.-
dc.date.accessioned2018-07-06T16:09:53Z-
dc.date.available2018-07-06T16:09:53Z-
dc.date.issued2016-
dc.identifier.citationPEREIRA, R. A. et al. Theoretical inclusion of deprotonated 2,4-D and dicamba pesticides in ß-cyclodextrin. Journal of Inclusion Phenomena and Macrocyclic Chemistry, Dordrecht, v. 86, n. 3-4, p. 343-349, 2016.pt_BR
dc.identifier.urihttps://www.infona.pl/resource/bwmeta1.element.springer-doi-10_1007-S10847-016-0665-5pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/29569-
dc.description.abstractIn 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.pt_BR
dc.languageen_USpt_BR
dc.publisherInfonapt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Inclusion Phenomena and Macrocyclic Chemistrypt_BR
dc.subjectCyclodextrinpt_BR
dc.subjectMolecular dynamicspt_BR
dc.subjectDicambapt_BR
dc.subjectCiclodextrinapt_BR
dc.subjectDinâmica Molecularpt_BR
dc.titleTheoretical inclusion of deprotonated 2,4-D and dicamba pesticides in ß-cyclodextrinpt_BR
dc.typeArtigopt_BR
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