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

Abstract

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.

Sensitivity and Performance of Energetic Materials

“…The authorc omparesh is results with those from the approach according to Politzer et al [8,11]a nd limits himself to stating that the difference here is inexplicable. On the same basis Zhang and Gong [67] have calculated the electron density at the critical points of the NÀOb ond for 33 specificp olynitro compounds and the results correlated with those for impact sensitivity-however,t hey did not find any relationship but only at rend was intimated there. Atalar et al [ 68] havec alculated the bond dissociation energies, BDE, of the weakest NÀNb onds for 14 cyclic Figure 1.…”

“…(LLNL) and Naval Surface Weapons Center (NSWC) [52][53][54][55]c an generallyb et aken as providing standardv alues. Ac omparison for individual EMs using this data is possible by meansofthe relationships between the results from impact sensitivity measurements and the NMR chemical shifts of key atoms in the reaction centers of theE Mm olecule or the performance characteristics of the givenE M [ 1,2,21,51].C omputational solving of this sensitivity continues to involve differentv ersions of the DFT approaches [66][67][68][69],but also the use of surface electrostatic potentials [6, 8, 11-13, 15-17, 65],a nd the excitonic model of initiation (see Ref. [18] and citations therein).…”