title: A theoretical study of a family of new quinoxaline derivatives.
abstract: 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.
authors: 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.
authors: Reinaldo Pis
authors: RP
authors: Diez
authors: Pablo R
authors: PR
authors: Duchowicz
authors: Heriberto
authors: H
authors: Castañeta
authors: Eduardo A
authors: EA
authors: Castro
authors: Francisco M
authors: FM
authors: Fernández
authors: Alberto G
authors: AG
authors: Albesa