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

Abstract:

We apply a quite simple approximation to compute enthalpies of formation of some aromatic nitro compounds. The approach lies within the realm of QSPR theory and basic molecular descriptors are atoms and bonds. Higher-order regression polynomial formulae are determined in order to obtain optimal pbkp_redictions. Results are quite satisfactory since absolute average deviations are similar to experimental uncertainties. Numerical data are compared with other theoretical results derived from the application of AMI and PM3 semiempirical methods.

Año de publicación:

2003

Keywords:

Fuente:

scopus