A simple, fast and convenient new method for predicting the stability of nitro compounds.

A new method has been proposed to understand and predict the stability of nitro compounds. This method uses the maximum electron densities at the critical points of two N-O bonds of nitro groups (ρ max), and it is more simple and faster than the existing methods and applicable to bigger systems. The correlations between the ρ max and total energy (E), bond lengths (R C-NO2, R N-NO2 and R )-NO2), bond dissociation energy (BDE), and impact sensitivity (h 50) reveal that the molecular stability, which can be reflected by E, R, BDE and h 50, generally decreases with the increasing ρ max. The compound with the larger ρ max is less stable. For the nitrating reaction, the smaller ρ max of the product generally implies the easier and faster reaction and the higher occurrence ratio of the product. Therefore, ρ max can be applied to predict the stability of nitro compounds and the easiness of the nitrating reaction.