A New Method for Predicting Heats of Decomposition of Nitroaromatics

A reliable simple approach is introduced to predict the heats of decomposition of nitroaromatics through their molecular structures. It is based on the number on nitro groups attached to aromatic ring and some structural moieties that depend on intra- and intermolecular interactions. In contrast to other available predictive methods, the present method can be easily applied for nitroaromatics containing different substituents attached to aromatic ring without using special computer codes, which need expert users. For 77 nitroaromatics, the new simple method gives good predictions as compared to the best available general method, which requires the set of descriptors including time expensive quantum chemical calculations. The new approach can help the chemist to design desired nitroaromatic energetic compounds with good safety.