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

Elsevier B.V.
Publication Date
  • Physical Chemistry > Computational Chemistry
  • Physchem/0110019


We apply a quite simple approximation top compute enthalpies of formation of some aromatic nitro compounds. The approachlies within the realm of QSPR theory and basic descriptors are atoms and bonds. Higher-order regression polynomial formulae are determined in order to obtain optimal predictions. 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 AM1 and PM3 semiempirical methods.

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