Phase equilibria and structural phase transformations in the furazano[3,4-e]tetrazine-4,6-dioxide-2,4-dinitro-2,4-diazapentane system

Progress and performance of energetic materials: open dataset, tool, and implications for synthesis

“…For FTDO, the only experimental value reported is 9.6 km s −1 at the pressed charge density of 1.55 g cm −3 . 102 However, when comparing with other powerful explosives, one could infer that there is no compound with a detonation velocity above 9 km s −1 at such a moderate density as 1.6 g cm −3 (see, for example, Table 1). Using our equation, the same value of 9.6 km s −1 is calculated at the TMD density of this compound.…”

Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics

“…1,2,3,4-Tetrazine-1,3-dioxides (TDOs) annulated with five-membered heterocyclic, pyridine and arene nuclei, [1][2][3][4][5] as well as compositions based on them, previously were actively investigated as high-energydensity materials (HEDMs) both experimentally and using calculation methods. [6][7][8][9][10][11] These poly nitrogen compounds are the unique and stable heterocyclic azines that contain the maximum number of adjacent nitrogen atoms in the cyclic chain.…”

“…A number of these compounds display significant explosive properties. 2,4,12,13 Furthermore, few of tetrazine derivatives can be surprisingly insensitive toward destructive inputs such as impact or friction. 14 In 2014-2015, methods for the preparation of tetrazine dioxides 1-9 annulated with a 1,2,3-triazole ring (Figure 1) as potentially promising HEDMs were published.…”

“…These poly nitrogen compounds are the unique and stable heterocyclic azines that contain the maximum number of adjacent nitrogen atoms in the cyclic chain. A number of these compounds display significant explosive properties 2,4,12,13 . Furthermore, few of tetrazine derivatives can be surprisingly insensitive toward destructive inputs such as impact or friction 14 .…”

“…including known structures 5, 11, and 12. The lattice parameters are presented for temperature 298 K. Data on known -phenyl-1(2)H-[1,2,3]triazolo[4,5-e][1,2,3,4]tetrazine 4,6-dioxides(11 and 12) are shown in Table2to compare the quality of modeling and predictive capability of the method. In the case of compounds 5, 11, and 12, the molecular crystal density (ρ) was additionally calculated for the temperatures of the X-ray diffraction experiment (100 K or 120 K).One can see a good agreement between the simulated and experimental data for compounds 5, 11 and 12, for which the molecular crystal density and crystal packing parameters are known.…”