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

Keywords: DFT, Imidazolium salt, Quinoline, HOMO, LUMO, Electron density

Abstract

This paper reports the design of an organic salt based of tris-imidazolium and moieties of quinoline as an attractive material for the detection of ionic species. The theorical studies revealed its semiconducting behavior. Furthermore, the visualizations of the levels of energy (HOMO and LUMO) demonstrated the distribution of the electron density on the moieties of quinoline and the positive sites that correspond to the imidazole rings.

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