Structural, spectroscopic and optical properties of 4-(6- (dimethylamino)benzo[d]thiazol/Propiedades estructurales, espectroscópicas y ópticas de 4-(6-(dimetilamino)benzo[d]tiazol-2-il)benzonitrilo como modelo de sistema D-E-A por métodos computacionales
DOI:
https://doi.org/10.15665/rp.v16i1.1548Keywords:
Optimización de la geometría, 4-(6-(dimetilamino)benzo[d]tiazol-2-il)benzonitrilo, Óptica no lineal (ONL), HOMO-LUMO, Descriptores de la reactividadAbstract
Por medio del estudio computacional de 4-(6-(dimetilamino)benzo[d]tiazol-2-il)benzonitrilo se realizó la optimización de la geometría molecular, donde a partir de la estructura más estable energéticamente se obtuvieron las propiedades espectroscópicas de UV-vis, IR, RMN 1H, RMN 13C, la ocupación e hibridación por medio del análisis NBO, de igual forma, se determinaron sus propiedades electrónicas (orbitales HOMO-LUMO) y de óptica no lineal (ONL). Por último, se estudió la reactividad mediante el mapa de potencial electrostático (MEP) y los descriptores de reactividad global y local (funciones de Fukui). Todos los cálculos se realizaron al nivel DFT/cam-B3LYP/6-31G(2d) empleando el programa Gaussian09W y GaussView 5.08como interfaz gráfica. Los resultados fueron comparados con los valores experimentales descritos para fragmentos estructurales análogos de la literatura conservando el mismo ambiente químico, obteniendo una buena correlación.
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