Nitrodiaziridines: Unattainable yet, but Desired Energetic Materials

Abstract

Using quantum chemical methods and the original technique based on atom–atom potential methods, the molecular and crystal structure simulation of all possible structural forms of nitrodiaziridines were carried out. The possible pathways of thermal decomposition of nitrodiaziridines were modeled, and the most stable forms were identified. Thermodynamic stability, physicochemical characteristics, and detonation properties were also estimated. The obtained results enable a huge potential of the nitrodiaziridine-based compounds as high-energy materials for a variety of applications.

Advanced tetracyclic heat-resistant energetic materials based on bis(4-nitropyrazole) bridged 1,2,4-triazole

“…Meanwhile, the critical temperature of thermal explosion ( T b ) is a key performance parameter for evaluating the heat resistance of explosives. 39 The calculation results indicate that the ultimate thermal explosion temperature of compound 3 ( T b = 342.30 °C) is lower than that of TATB ( T b = 366.4 °C) and slightly higher than that of HNS ( T b = 340.1 °C). Furthermore, compared with HNS and TATB , compound 3 exhibits higher activation enthalpy (291.62 kJ mol −1 ) and Gibbs free energy (281.72 kJ mol −1 ).…”

New Method for Predicting the Enthalpy of Salt Formation

“…The crystallographic parameters of the structures for each salt and the quasi-salt with the lowest lattice energy are given in the accompanying information (see cif-files). A more detailed procedure for calculating crystal packings and estimating the enthalpies of formation used in Khakimov’s method is presented in refs − .…”

“…In general, it should be noted that crystal packing modeling methods, especially those based on the AAP method, have come a long way in development ,,,− and are physically justified, in contrast to correlation schemes and the additive approach.…”