Theoretical inclusion of deprotonated 2,4-D and dicamba pesticides in ß-cyclodextrin
| Autor: | Willian Miguel da Silva Borges, Robson A. Pereira, Cristian Rossi Peraro, Cleber P. A. Anconi |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_classification
Work (thermodynamics) Cyclodextrin 010405 organic chemistry Experimental data General Chemistry 010402 general chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences Gibbs free energy symbols.namesake Molecular dynamics chemistry.chemical_compound Deprotonation chemistry Computational chemistry Phase (matter) Dicamba symbols Food Science |
| Zdroj: | Journal of Inclusion Phenomena and Macrocyclic Chemistry. 86:343-349 |
| ISSN: | 1573-1111 1388-3127 |
| Popis: | In 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. |
| Databáze: | OpenAIRE |
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