Molecular parameters and reactivity responsible for properties of nitro explosives

摘要

Quantitative Structure-Property Relationships (QSPR) have been determined to predict retention times, explosives weight impact heights (H_(50)) and detonation velocities (DV). Electronic, geometric and topological descriptors were calculated through B3LYP/6-31G~(**) method using Gaussian 03. Descriptors used were: the most positive charge (MPC), the energy of the lowest unoccupied molecular orbital (ELUMO) and the number of nitrogen atoms {N (N)}. A QSPR model was generated by multiple linear regression analysis using reported properties, as dependent variables. The reactivity of the compounds was also modeled. It was found that the reactivity can be drastically affected by the number of nitrogen atoms in the explosive. This QSPR approach offers a good explanation of the reactivity properties. For nitroaromatic explosives reactivities can be drastically affected by the electronic nature of the ring substituents and by their positions in the aromatic ring.