Han, Xun published the artcileElectrostatic balance parameter mediated energy functions-toward stability and performance of explosives, Category: triazoles, the publication is Propellants, Explosives, Pyrotechnics (2021), 46(8), 1313-1323, database is CAplus.
It is a main challenge to achieve a fine balance between high energy d. and good mol. stability in energetic material research. The electrostatic balance parameter (ν), a universal parameter, that describes the coordination relationship between energy and stability of explosives may achieve this purpose. The strain energy, resonance energy, and large π-π separation energy were calculated from the perspective of mol. transformability to evaluate the stability of explosive mols., and ν was used to mediate the three parameters. The linear fitting results show that ν is highly correlated with these parameters, and a higher ν means better stability and lower mol. energy. The electrostatic balance parameter ν was also employed to mediate a high-energy explosive mol. (CL-20) and a high-stability mol. (LLM-105) and a possible structure for a supramol. explosive was screened from 6 kinds of supramols., which provides a feasible idea for the design of new explosives with low sensitivity and high energy. There is a strong linear correlation between electrostatic balance parameter (ν) and explosive energy (detonation velocity and heat of formation) and stability (strain energy, resonance energy, large π-π separation energy, and impact sensitivity). By adjusting the ν, it is possible to mediate the mol. energy and stability of explosives. The supramol. explosive is composed of LLM-105 and CL-20 explosive mols., and the possible structure of a kind of supramol. explosive is screened out by the value of ν.
Propellants, Explosives, Pyrotechnics 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, Category: triazoles.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics