Wu, Qiong published the artcileMolecular design of trinitromethyl-substituted nitrogen-rich heterocycle derivatives with good oxygen balance as high-energy density compounds, Synthetic Route of 14544-45-7, the publication is Structural Chemistry (2013), 24(5), 1725-1736, database is CAplus.
D. functional theory method was used to study the heats of formation (HOFs), electronic structure, energetic properties, and pyrolysis mechanism of a series of trinitromethyl-substituted heterocycle (including triazole, tetrazole, furazan, tetrazine, and fused heterocycles) derivatives It is found that the fused ring, tetrazine and tetrazole are effective structural units for increasing the HOFs of the derivatives The substitution of the combination of nitro and trinitromethyl is very useful for improving their HOFs. The calculated energetic properties indicate that the combination of the nitro and trinitromethyl is very helpful for improving their detonation properties and oxygen balances (OB). Most of the title compounds have a good OB over zero. The OB of six compounds are very high and over 22. An anal. of the bond dissociation energies for several relatively weak bonds suggests that the N-O bond in the ring is a trigger bond for BIII-1, CI-3, and CI-4, and the ring-NO2 and (NO2)2C-NO2 bond cleavage is likely to happen in thermal decomposition for the remaining compounds Considering the detonation performance and thermal stability, seven compounds could be regarded as potential candidates for high-energy compounds Four compounds may be used as the novel high-energy oxidizers.
Structural Chemistry 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 C18H26ClN3O, Synthetic Route of 14544-45-7.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics