Rashid, Al Mamunur Md. published the artcileHeat of formation prediction by G4MP2-SFM schemes: An application to various nitroazole derivatives, Safety of 4-Nitro-2H-1,2,3-triazole, the publication is Computational & Theoretical Chemistry (2018), 148-159, database is CAplus.
Our G4MP2-SFM parameterization schemes have been applied to the various azole derivatives including imidazole, triazole, tetrazole, imidazolidine, [1,2,4]triazolo[4,3-a][1,3,5]triazine, tetrazine and pyrimidine, in order to establish a set of parameters for the reliable and fast heat of formation (ΔHof) predictions. It is shown that a parameterization on such complex systems is possible, yielding an overall mean absolute deviation (MAD) and root mean square deviation (RMSD) to be 3.5kcal/mol and 4.3kcal/mol, resp. compared to full G4MP2. During the development of the parameters, we have found that nonbonded interactions are very important to predict the ΔHof of high energy materials (HEMs). While both mol. weight and the number of NO2 substituents rarely affect the ΔHof magnitude, the geometric configurations and the number of heteroatoms in the azole ring significantly change it.
Computational & Theoretical Chemistry 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, Safety of 4-Nitro-2H-1,2,3-triazole.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics