A theoretical study of a family of new quinoxaline derivatives.
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 (1)H 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 R(l-10%-o)=0.7705.
Diez
Reinaldo Pis
RP
CEQUINOR, Centro de Química Inorgánica (CONICET, UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962, 1900 La Plata, Argentina.
Duchowicz
Pablo R
PR
Castañeta
Heriberto
H
Castro
Eduardo A
EA
Fernández
Francisco M
FM
Albesa
Alberto G
AG