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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorPereira, Robson A.-
Autor(es): dc.creatorAnconi, Cleber P. A.-
Autor(es): dc.creatorNascimento Junior, Clebio S.-
Autor(es): dc.creatorAlmeida, Wagner B. de-
Autor(es): dc.creatorSantos, Hélio F. dos-
Data de aceite: dc.date.accessioned2026-02-09T11:08:22Z-
Data de disponibilização: dc.date.available2026-02-09T11:08:22Z-
Data de envio: dc.date.issued2017-07-14-
Data de envio: dc.date.issued2017-07-14-
Data de envio: dc.date.issued2015-07-16-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/13357-
Fonte completa do material: dc.identifierhttp://www.sciencedirect.com/science/article/pii/S0009261415003875-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1134633-
Descrição: dc.descriptionThe 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.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceChemical Physics Letters-
Palavras-chave: dc.subjectDichlorophenoxyacetic acid-
Palavras-chave: dc.subjectCyclodextrin-
Palavras-chave: dc.subjectDensity functional theory-
Palavras-chave: dc.subjectÁcido diclorofenoxiacético-
Palavras-chave: dc.subjectCiclodextrina-
Palavras-chave: dc.subjectTeoria funcional da densidade-
Título: dc.titleStability and spatial arrangement of the 2,4-dichlorophenoxyacetic acid and β-cyclodextrin inclusion compound: a theoretical study-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

Não existem arquivos associados a este item.