Diazoamination: A simple way to enhance detonation performance of aminoaromatic and aminoheterocyclic energetic materials

Bondarchuk, S. V. (2021) Diazoamination: A simple way to enhance detonation performance of aminoaromatic and aminoheterocyclic energetic materials. FirePhysChem, Vol. 1 (№ 2). pp. 97-102.

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Abstract

In this paper, we report a theoretical study of the change in detonation efficiency of energetic amines undergone diazoamination reaction. For this purpose, we selected 17 aminoaromatic and aminoheterocyclic energetic materials, both widely known and newly synthesized, and ranked all possible triazenes derived from them according to our recently developed compositional criterion evaluation algorithm. Then, top ten structures were calculated using quantum-chemical methods to obtain more accurate estimates of their detonation properties, which were calculated using the Kamlet-Jacobs equations. To ensure that input parameters, namely, crystal density (dc) and enthalpy of formation (ДHf) are correct, we have benchmarked a number of experimentally known triazenes as ell as other structurally similar compounds. As a result, we have obtain good regression coefficients, R2 = 0.91 (for dc) and R2 = 0.96 (for ДHf). Applying the same quantum-chemical methods for structural building blocks (constituents of triazenes) we have found that diazoamination always increases detonation performance (2-15% for detonation velocity and 0-32% for pressure). Thus, transformation of aminoaromatic and aminoheterocyclicenergetic materials into triazenes is a convenient method for enhancement of their detonation properties.

Item Type: Article
Uncontrolled Keywords: Triazene ; Nitrogen-rich compound ; HEDM ; DFT
Subjects: Хімічні науки
Divisions: Навчально-науковий інститут природничих та аграрних наук
Depositing User: Наукова Бібліотека
Date Deposited: 23 Nov 2021 09:39
Last Modified: 23 Nov 2021 09:39
URI: http://eprints.cdu.edu.ua/id/eprint/4738

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