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 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 R<inf>l-10%-o</inf> = 0.7705. © 2006 Elsevier Inc. All rights reserved.

Año de publicación:

2006

Keywords:

• 1 H chemical shifts
• Multiple regression analysis
• Harmonic vibrational frequencies
• Quinoxalines
• Hybrid density functional theory
• QSPR Theory
• 1H chemical shifts

Fuente:

scopus