Lei, Fengbin published the artcileTheoretical research on structures and detonation performance for nitro derivatives of triazole, Quality Control of 14544-45-7, the publication is Binggong Xuebao (2011), 32(1), 8-16, database is CAplus.
Twenty-one nitrotriazole compounds and its derivatives were calculated by d. functional theory. Their optimized geometries and electronic structures were computed at the B3LYP/6-31 + G (d,p) level. The optimized geometries of these compounds show that they have no imaginary frequencies, and they are stable on the potential energy surface. The heat capacity and enthalpy of some representative compounds at different temperatures were obtained by statistic thermodn. In order to calculate the standard enthalpies of formation for the derivatives of nitrotriazole, the isodesmic reactions were designed. The average molar volume and theor. d. were estimated using the Monte-Carlo method based on 0.001 e · bohr-3 d. space. Furthermore, the detonation velocity and pressure of the derivatives were estimated using the Kamlet-Jacbos equation. The ring of triazole has some aromaticity and the detonation velocities of these compounds are between 7.08 and 9.53 km/s. Detonation performance shows that these compounds are very good candidates for energetic material.
Binggong Xuebao 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 C2H2N4O2, Quality Control of 14544-45-7.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics