Palabras clave
delfinidina
efecto del solvente
pH
DFT
Cómo citar
Resumen
Se presenta el estudio de la estabilidad en diferentes disolventes y su efecto en la reactividad química para la molécula de delfinidina, utilizando como herramienta el modelado molecular. El modelado estructural de la delfinidina en los diferentes disolventes (agua, metanol, etanol y acetona) se realizó en base a las estructuras predominantes de la delfinidina de acuerdo a los pH (1, 4.5, 5.5 y 7). Los estudios mecánico cuánticos se realizaron utilizando la teoría funcional de la densidad (DFT) con un nivel B3LYP y un conjunto base 6-11+g (d,p). Se obtuvieron las energías de solvatación de la molécula de delfinidina, encontrando que en metanol es donde mejor se disuelve la molécula. Además, se obtuvieron los índices de reactividad química para la molécula por efecto de disolvente, encontrando que cuando se encuentra en agua como disolvente, adquiere una menor dureza, volviéndola más susceptible, esto es, más reactiva. Los resultados también mostraron que a pH < 2 utilizando metanol como disolvente, el átomo de hidrógeno del grupo hidroxilo unido al carbono 4´ es el más propenso a donar hidrógenos.
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