A rather simple theoretical calculation of heat of formation of some aromatic nitro compounds

We apply a quite simple approximation to compute enthalpies of formation of some aromatic nitro compounds. The approach lies wthin the realm of QSPR theory and basic molecular descriptors are atoms and bonds. Higherorder regression polynomial formulae are determined in order to obtain optimal predic...

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Autores principales: Duchowicz, Pablo Román, Castro, Eduardo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2003
Materias:
Química
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/167217
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SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-167217
record_format dspace
spelling I19-R120-10915-1672172024-06-13T20:09:26Z http://sedici.unlp.edu.ar/handle/10915/167217 A rather simple theoretical calculation of heat of formation of some aromatic nitro compounds Duchowicz, Pablo Román Castro, Eduardo Alberto 2003 2024-06-13T15:04:07Z en Química We apply a quite simple approximation to compute enthalpies of formation of some aromatic nitro compounds. The approach lies wthin the realm of QSPR theory and basic molecular descriptors are atoms and bonds. Higherorder regression polynomial formulae are determined in order to obtain optimal predictions. Results are quite satisfactory since absolute average deviations are simihr to experimental uncertainties. Numerical data are compared with other theoretical results derived from the application of AMI and PM3 semiempirical methods. Se aplica una aproximación simple para calcular las entalpias de formación de algunos nitro-compuestos aromáticos. La aproximación se ubica en el campo de la teoría QSPR y los descriptores moleculares básicos son los átomos y enlaces. Regresiones polinómicas de grado elevado se determinan para obtener las predicciones óptimas. Los resultados son bastante satisfactorios dado que las desviaciones absolutas promedio obtenidas son similares a las incertezas experimentales. Los datos numéricos se comparan con otros resultados teóricos derivados de la aplicación de los métodos semiempíricos AM1 y PM3. Centro de Química Inorgánica Articulo Articulo http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) application/pdf 29-41
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
spellingShingle Química
Duchowicz, Pablo Román
Castro, Eduardo Alberto
A rather simple theoretical calculation of heat of formation of some aromatic nitro compounds
topic_facet Química
description We apply a quite simple approximation to compute enthalpies of formation of some aromatic nitro compounds. The approach lies wthin the realm of QSPR theory and basic molecular descriptors are atoms and bonds. Higherorder regression polynomial formulae are determined in order to obtain optimal predictions. Results are quite satisfactory since absolute average deviations are simihr to experimental uncertainties. Numerical data are compared with other theoretical results derived from the application of AMI and PM3 semiempirical methods.
format Articulo
Articulo
author Duchowicz, Pablo Román
Castro, Eduardo Alberto
author_facet Duchowicz, Pablo Román
Castro, Eduardo Alberto
author_sort Duchowicz, Pablo Román
title A rather simple theoretical calculation of heat of formation of some aromatic nitro compounds
title_short A rather simple theoretical calculation of heat of formation of some aromatic nitro compounds
title_full A rather simple theoretical calculation of heat of formation of some aromatic nitro compounds
title_fullStr A rather simple theoretical calculation of heat of formation of some aromatic nitro compounds
title_full_unstemmed A rather simple theoretical calculation of heat of formation of some aromatic nitro compounds
title_sort rather simple theoretical calculation of heat of formation of some aromatic nitro compounds
publishDate 2003
url http://sedici.unlp.edu.ar/handle/10915/167217
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AT duchowiczpabloroman rathersimpletheoreticalcalculationofheatofformationofsomearomaticnitrocompounds
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