Computational investigation and screening of high‐energy‐density materials: Based on nitrogen‐rich 1,2,4,5‐tetrazine energetic derivatives

Abstract

In this work, the geometric structure of thirty six 1, 2, 4, 5-tetrazine derivatives (FTT) were systematically studied by using the density functional theory. Meanwhile, we also predicted the stability, detonation properties, heats of formation (HOF) and thermodynamic properties of all FTT compounds. Results showed that all compounds have superior HOF far exceeding that of common explosives. In addition, the detonation performance (Q = 1426-1804 cal g À1 ; P = 29.54-41.84 GPa; D = 8.02-9.53 km s À1 ), which is superior to 2,4,6-triamino-1,3,5-trinitrobenzene 2,4,6-triamino-1,3,5-trinitrobenzene (TATB). It is also concluded that the introduction of coordination oxygen on the tetrazine ring can improve the HOF, density and detonation performance of the title compound, and NH NH bridge and NHNO 2 group are also the perfect combination to increase these values. In view of thermal stability, because of the fascinating performance of D3, E3, F1 and F3 , makes them very attractive to be chosen as HEDMs.

Assembling properties of 3,6‐dinitropyrazolo‐[4,3‐c]pyrazole‐based energetic compounds

“…Generally speaking, the closer the oxygen balance value is to 0, the better the detonation properties. [ 39,40 ] Obviously, –C (NO 2 ) 3 substituted compounds possess the most ideal values of OB, and it can be inferred that –C (NO 2 ) 3 energetic group can optimize the OB values due to the high content of oxygen atoms (especially compounds E8 and F8). Figure 3B shows that densities of the designed compounds were found to be from 1.75 (compounds C6 and E6) to 2.01 g cm −1 (compound A8), and it can be predicted that –C (NO 2 ) 3 was the most effective group to improve their densities.…”