Correlations between theoretical and experimental determination of heat of formation of certain aromatic nitro compounds

Heats of formation of energetic materials can be obtained either experimentally or theoretically. In order to compare the results of the two methods, some correlation methods were proposed in this study. The molecular structures and heats of formation of nitrobenzenes, nitrotoluenes, nitroanilines, and nitrophenols were calculated by Dewar's AM1 and Stewart's PM3 methods. Correlations of heats of formation between the theoretical calculations and experimental results were evaluated by using the multivariable linear regression method. Results indicate that there are very precise correlations. Based on these correlations, heats of formation of some aromatic nitro compounds can be predicted at 95% predictive interval without experimental analysis. (C) 2001 Elsevier Science Ltd. All rights reserved.