Zhu, Shuangfei published the artcileInitial Steps and Thermochemistry of Unimolecular Decomposition of Oxadiazole Energetic Materials: Quantum Chemistry Modeling, Name: 4-Nitro-2H-1,2,3-triazole, the publication is Journal of Physical Chemistry A (2021), 125(36), 7929-7939, database is CAplus and MEDLINE.
In order to resolve the existing discrepancies in the mechanism and key intermediates of oxadiazole thermolysis, the initial decomposition pathways of oxadiazoles have been studied comprehensively using the M062X method for optimization and CBS-QB3 and DLPNO-CCSD(T) methods for energies. The transformation from the furoxan ring to nitro group was suggested as a potential decay channel of furoxan compounds Results of thermochem. calculations showed that the preferred decomposition reaction of oxadiazoles is the ring-opening through the cleavage of the O-C or O-N bond. The introduction of the nitro group has little effect on the preferential path of oxadiazole thermal decomposition, but a great impact on the energy barrier. The lowest energy barrier and bond dissociation energy of NO2 loss of azoles were comprehensively studied based on the quantum chem. calculations The initial decay steps of 3,4-dinitrofurazanfuroxan and benzotrifuroxan were also studied to give insights into the mechanism of primary stages of thermal decomposition of oxadiazoles.
Journal of Physical Chemistry A 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 C7H8FNO2S, Name: 4-Nitro-2H-1,2,3-triazole.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics