Li, Xiaohong published the artcileDensity Functional Theory Study of Several Nitrotriazole Derivatives, SDS of cas: 84406-63-3, the publication is Journal of Energetic Materials (2010), 28(4), 251-272, database is CAplus.
Quantum chem. calculations at B3LYP/6-31G* and B3P86/6-31G* levels are used to predict the bond dissociation energies (BDEs) of seven nitrotriazole derivatives It is noted that the BDEs of the initial scission step are between 44 and 70 kcal/mol, which are larger than those of piperidine and diazocine compounds and polynitro benzoate mols. In addition, substituent groups greatly affect the bond dissociation energies of the title compounds The heats of formation (HOFs) for seven energetic materials are also calculated via designed isodesmic reactions. From computational results it is noted that substituent groups strongly affect the HOFs. The research demonstrated that the HOF of the compound substituted by a five-membered ring is larger than those substituted by a six-membered ring for 1,2,4-triazole. The detonation performance data of the title compounds are also calculated according to the HOFs calculated by B3LYP/6-31G* level.
Journal of Energetic Materials 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 C2H2N4O2, SDS of cas: 84406-63-3.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics