A Theoretical Study of a Family of New Quinoxaline Derivatives

R. PIS DIEZ; P. R. DUCHOWICZ; H. CASTAÑETA; E. A. CASTRO; F. M. FERNÁNDEZ; A. G. ALBESA

JOURNAL OF MOLECULAR GRAPHICS & MODELLING.

Año: 2006 vol. 25 p. 487 - 494

1093-3263

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 by QSPR theory from 875 theoretical descriptors given by Dragon 5 software. We obtain an optimal model of 7 descriptors with statistical parameters R=0.8818  and  R_l_10%_out=0.7705.