Articulo
A theoretical study of a family of new quinoxaline derivatives
Registro en:
issn:1093-3263
Autor
Pis Diez, Reinaldo
Duchowicz, Pablo Román
Castañeta Maroni, Heriberto
Castro, Eduardo Alberto
Fernández, Francisco Marcelo
Albesa, Alberto Gustavo
Institución
Resumen
Hybrid density functional calculations are performed on a series of 21 new quinoxaline derivatives, which would likely exhibit important biological activities. Optimized geometries, harmonic vibrational frequencies, and 1H chemical shifts are reported and compared with experimental data when available. In addition, melting points of 75 derivatives are predicted resorting to the Quantitative Structure–Property Relationship (QSPR) Theory, doing the variable selection by means of the Replacement Method and using 875 theoretical descriptors obtained from Dragon 5 software. The best relationship found has seven descriptors with R = 0.8818 and Rl-10%-o = 0.7705. Centro de Química Inorgánica Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas