Density functional calculations of bond dissociation energies for NO2 scission in some nitroaromatic molecules

Bond dissociation energies for rupture of the weakest bond in some nitroaromatic molecules are calculated using Density Functional Theory. The weakest bond in the nitroaromatic molecules presented in this work corresponds to that between an NO2 group and the aromatic ring. The relationship between the bond dissociation energy (BDE) and susceptibility to detonation (sensitivity) is examined. The results indicate a correlation between sensitivity and the BDE for removal of an NO2 group. (C) 2002 Elsevier Science B.V. All rights reserved.