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 1H chemical shifts are reported and compared with experimental data when availab...

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Autores principales: Pis Diez, Reinaldo, Duchowicz, Pablo Román, Castañeta Maroni, Heriberto, Castro, Eduardo Alberto, Fernández, Francisco Marcelo, Albesa, Alberto Gustavo
Formato: Articulo
Lenguaje:Inglés
Publicado: 2006
Materias:
Química
Quinoxalines
Hybrid density functional theory
Harmonic vibrational frequencies
1H chemical shifts
QSPR Theory
Multiple regression analysis
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/146124
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-146124
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Quinoxalines
Hybrid density functional theory
Harmonic vibrational frequencies
1H chemical shifts
QSPR Theory
Multiple regression analysis
spellingShingle Química
Quinoxalines
Hybrid density functional theory
Harmonic vibrational frequencies
1H chemical shifts
QSPR Theory
Multiple regression analysis
Pis Diez, Reinaldo
Duchowicz, Pablo Román
Castañeta Maroni, Heriberto
Castro, Eduardo Alberto
Fernández, Francisco Marcelo
Albesa, Alberto Gustavo
A theoretical study of a family of new quinoxaline derivatives
topic_facet Química
Quinoxalines
Hybrid density functional theory
Harmonic vibrational frequencies
1H chemical shifts
QSPR Theory
Multiple regression analysis
description 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 Rl-10%-o = 0.7705.
format Articulo
Articulo
author Pis Diez, Reinaldo
Duchowicz, Pablo Román
Castañeta Maroni, Heriberto
Castro, Eduardo Alberto
Fernández, Francisco Marcelo
Albesa, Alberto Gustavo
author_facet Pis Diez, Reinaldo
Duchowicz, Pablo Román
Castañeta Maroni, Heriberto
Castro, Eduardo Alberto
Fernández, Francisco Marcelo
Albesa, Alberto Gustavo
author_sort Pis Diez, Reinaldo
title A theoretical study of a family of new quinoxaline derivatives
title_short A theoretical study of a family of new quinoxaline derivatives
title_full A theoretical study of a family of new quinoxaline derivatives
title_fullStr A theoretical study of a family of new quinoxaline derivatives
title_full_unstemmed A theoretical study of a family of new quinoxaline derivatives
title_sort theoretical study of a family of new quinoxaline derivatives
publishDate 2006
url http://sedici.unlp.edu.ar/handle/10915/146124
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