Estudio computacional del proceso de adsorción de las especies aniónica, protonada y par iónico del diclofenaco sobre una superficie de fibra de carbono

Mitzi Daniela Moreno-Islas; Luis Humberto Mendoza-Huizar; Giaan Arturo Álvarez-Romero; Gabriela Alejandra Vázquez-Rodríguez

doi:10.29057/icbi.v11iEspecial5.11636

Mitzi Daniela Moreno-Islas Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0001-8217-9048
Luis Humberto Mendoza-Huizar Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0003-2373-4624
Giaan Arturo Álvarez-Romero Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0002-9525-3937
Gabriela Alejandra Vázquez-Rodríguez Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0001-8351-8451

DOI: https://doi.org/10.29057/icbi.v11iEspecial5.11636

Palabras clave: diclofenaco, adsorción, reactividad, Función Fukui, Interacciones no covalentes

Resumen

En este trabajo realizamos un estudio computacional en el nivel semiempírico PM7 del proceso de adsorción del diclofenaco en su forma protonada (DCF), aniónica (DCFA) y ion-par(DCF^--Na⁺) sobre una superficie de fibra de carbono (FC). Los resultados indican que la especie de diclofenaco adsorbida cambia su reactividad al interactuar con la fibra de carbono. Sin embargo, la reactividad de la superficie no se vio afectada. El análisis del proceso de adsorción mediante diagramas de interacciones no covalentes, sugiere que el DCF establece interacciones dipolo-dipolo con la FC; mientras que el DCF^--Na⁺y el DCFA lo hacen a través de interacciones ion-dipolo y tipo anión-π, respectivamente.

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