A theoretical study of a family of new quinoxaline derivatives
- Autores
- Pis Diez, Reinaldo; Duchowicz, Pablo Román; Castañeta Maroni, Heriberto; Castro, Eduardo Alberto; Fernández, Francisco Marcelo; Albesa, Alberto Gustavo
- Año de publicación
- 2006
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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.
Centro de Química Inorgánica
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Química
Quinoxalines
Hybrid density functional theory
Harmonic vibrational frequencies
1H chemical shifts
QSPR Theory
Multiple regression analysis - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/146124
Ver los metadatos del registro completo
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A theoretical study of a family of new quinoxaline derivativesPis Diez, ReinaldoDuchowicz, Pablo RománCastañeta Maroni, HeribertoCastro, Eduardo AlbertoFernández, Francisco MarceloAlbesa, Alberto GustavoQuímicaQuinoxalinesHybrid density functional theoryHarmonic vibrational frequencies1H chemical shiftsQSPR TheoryMultiple regression analysisHybrid 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.Centro de Química InorgánicaInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2006info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf487-494http://sedici.unlp.edu.ar/handle/10915/146124enginfo:eu-repo/semantics/altIdentifier/issn/1093-3263info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jmgm.2006.03.004info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:37:18Zoai:sedici.unlp.edu.ar:10915/146124Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:37:18.598SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
A theoretical study of a family of new quinoxaline derivatives |
| title |
A theoretical study of a family of new quinoxaline derivatives |
| spellingShingle |
A theoretical study of a family of new quinoxaline derivatives Pis Diez, Reinaldo Química Quinoxalines Hybrid density functional theory Harmonic vibrational frequencies 1H chemical shifts QSPR Theory Multiple regression analysis |
| 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 |
A theoretical study of a family of new quinoxaline derivatives |
| dc.creator.none.fl_str_mv |
Pis Diez, Reinaldo Duchowicz, Pablo Román Castañeta Maroni, Heriberto Castro, Eduardo Alberto Fernández, Francisco Marcelo Albesa, Alberto Gustavo |
| author |
Pis Diez, Reinaldo |
| author_facet |
Pis Diez, Reinaldo Duchowicz, Pablo Román Castañeta Maroni, Heriberto Castro, Eduardo Alberto Fernández, Francisco Marcelo Albesa, Alberto Gustavo |
| author_role |
author |
| author2 |
Duchowicz, Pablo Román Castañeta Maroni, Heriberto Castro, Eduardo Alberto Fernández, Francisco Marcelo Albesa, Alberto Gustavo |
| author2_role |
author author author author author |
| dc.subject.none.fl_str_mv |
Química Quinoxalines Hybrid density functional theory Harmonic vibrational frequencies 1H chemical shifts QSPR Theory Multiple regression analysis |
| topic |
Química Quinoxalines Hybrid density functional theory Harmonic vibrational frequencies 1H chemical shifts QSPR Theory Multiple regression analysis |
| dc.description.none.fl_txt_mv |
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. Centro de Química Inorgánica Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| 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. |
| publishDate |
2006 |
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2006 |
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eng |
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