Computational study of the adsorption process of the anionic, protonated and ionic pair species of diclofenac on a carbon fiber surface.
In this work, we performed a computational study at the PM7 semiempirical level of the adsorption process of diclofenac in its protonated (DCF), anionic (DCFA), and ion-pair (DCF--Na+) forms on a carbon fiber (CF) surface. The results indicate that the adsorbed diclofenac species changes its reactiv...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2023 |
| País: | México |
| Institución: | UNIVERSIDAD AUTÓNOMA DEL ESTADO DE HIDALGO |
| Repositorio: | PÄDI Boletín Científico de Ciencias Básicas e Ingeniería del ICBI |
| Idioma: | español |
| OAI Identifier: | oai:repository.uaeh.edu.mx:article/11636 |
| Acceso en línea: | https://repository.uaeh.edu.mx/revistas/index.php/icbi/article/view/11636 |
| Access Level: | acceso abierto |
| Palabra clave: | diclofenac adsorption reactivity Fukui Function Non covalent interactions diclofenaco adsorción reactividad Función Fukui Interacciones no covalentes |
| Sumario: | In this work, we performed a computational study at the PM7 semiempirical level of the adsorption process of diclofenac in its protonated (DCF), anionic (DCFA), and ion-pair (DCF--Na+) forms on a carbon fiber (CF) surface. The results indicate that the adsorbed diclofenac species changes its reactivity when interacting with the carbon fiber. However, the reactivity of the substrate was not affected. Analysis of the adsorption process by noncovalent interaction diagrams suggests that DCF establishes dipole-dipole interactions with FC, whereas DCF--Na+ and DCFA do it through ion-dipole and anion-π type interactions, respectively. |
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