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http://repositorio.ufla.br/jspui/handle/1/13357| Título: | Stability and spatial arrangement of the 2,4-dichlorophenoxyacetic acid and β-cyclodextrin inclusion compound: a theoretical study |
| Palavras-chave: | Dichlorophenoxyacetic acid Cyclodextrin Density functional theory Ácido diclorofenoxiacético Ciclodextrina Teoria funcional da densidade |
| Data do documento: | 16-Jul-2015 |
| Editor: | Elsevier |
| Citação: | PEREIRA, 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. |
| Resumo: | The 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. |
| URI: | http://www.sciencedirect.com/science/article/pii/S0009261415003875 http://repositorio.ufla.br/jspui/handle/1/13357 |
| Aparece nas coleções: | DQI - Artigos publicados em periódicos |
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