Wei, Qing-guo published the artcileA B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivatives, COA of Formula: C2H2N4O2, the publication is Journal of Molecular Modeling (2013), 19(1), 453-463, database is CAplus and MEDLINE.
The changes of bond dissociation energy (BDE) in the C-NO2 bond and nitro group charge upon the formation of the mol.-cation interaction between Na+ and the nitro group of 14 kinds of nitrotriazoles or Me derivatives were investigated using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. The strength of the C-NO2 bond was enhanced in comparison with that in the isolated nitrotriazole mol. upon the formation of mol.-cation interaction. The increment of the C-NO2 bond dissociation energy (ΔBDE) correlated well with the mol.-cation interaction energy. Electron d. shifts anal. showed that the electron d. shifted toward the C-NO2 bond upon complex formation, leading to the strengthened C-NO2 bond and the possibly reduced explosive sensitivity.
Journal of Molecular Modeling published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C3H8N2S, COA of Formula: C2H2N4O2.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics