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...
Guardado en:
| Autores principales: | , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2003
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/167217 |
| Aporte de: |
| Sumario: | 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. |
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