Zhang, Xueli published the artcileA simple, fast and convenient new method for predicting the stability of nitro compounds, Product Details of C2H2N4O2, the publication is Journal of Computer-Aided Molecular Design (2015), 29(5), 471-483, database is CAplus and MEDLINE.
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 (ρmax), and it is more simple and faster than the existing methods and applicable to bigger systems. The correlations between the ρmax and total energy (E), bond lengths (RC-NO2, RN-NO2 and RO-NO2), bond dissociation energy (BDE), and impact sensitivity (h50) reveal that the mol. stability, which can be reflected by E, R, BDE and h50, generally decreases with the increasing ρmax. The compound with the larger ρmax is less stable. For the nitrating reaction, the smaller ρmax of the product generally implies the easier and faster reaction and the higher occurrence ratio of the product. Therefore, ρmax can be applied to predict the stability of nitro compounds and the easiness of the nitrating reaction.
Journal of Computer-Aided Molecular Design published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C12H23N3S, Product Details of C2H2N4O2.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics