Estudio DFT de una sal de imidazolio funcionalizada con quinolina

Nery Islas-Rodríguez; Oscar Javier Hernández-Ortiz; Rosa Ángeles Vázquez-García; Martín Reyes-Pérez; José Antonio Rodríguez-Ávila; Arián Espinosa-Roa

doi:10.29057/icbi.v9iEspecial2.7992

Nery Islas-Rodríguez Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0001-6521-4278
Oscar Javier Hernández-Ortiz Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0002-5805-9035
Rosa Ángeles Vázquez-García Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0001-6522-9859
Martín Reyes-Pérez Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0003-3843-2397
José Antonio Rodríguez-Ávila Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0002-3920-9827
Arián Espinosa-Roa Parque de Investigación e Innovación Tecnológica https://orcid.org/0000-0002-2077-1297

DOI: https://doi.org/10.29057/icbi.v9iEspecial2.7992

Palabras clave: DFT, Sal de imidazolio, Quinolina, HOMO, LUMO, Densidad electrónica

Resumen

Se diseñó una sal orgánica a base de tris-imidazolio y ligantes quinolícos, como material atractivo para la detección de especies iónicas. Los estudios teóricos revelaron su comportamiento semiconductor. Además, las visualizaciones de los niveles de energía (HOMO y LUMO) permitieron apreciar la distribución de la densidad electrónica sobre los grupos quinolínicos y los sitios positivos que corresponden a los anillos de imidazol.

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