A theoretical study of a family of new quinoxaline derivatives

dc.creatorPis Diez, Reinaldo
dc.creatorDuchowicz, Pablo Román
dc.creatorCastañeta Maroni, Heriberto
dc.creatorCastro, Eduardo Alberto
dc.creatorFernández, Francisco Marcelo
dc.creatorAlbesa, Alberto Gustavo
dc.date2006
dc.date2022-11-18T17:26:50Z
dc.date.accessioned2023-07-15T08:52:36Z
dc.date.available2023-07-15T08:52:36Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/146124
dc.identifierissn:1093-3263
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7485974
dc.descriptionHybrid 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.
dc.descriptionCentro de Química Inorgánica
dc.descriptionInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
dc.formatapplication/pdf
dc.format487-494
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectQuímica
dc.subjectQuinoxalines
dc.subjectHybrid density functional theory
dc.subjectHarmonic vibrational frequencies
dc.subject1H chemical shifts
dc.subjectQSPR Theory
dc.subjectMultiple regression analysis
dc.titleA theoretical study of a family of new quinoxaline derivatives
dc.typeArticulo
dc.typeArticulo


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