Searching for energetic materials that balance detonation performance with sensitivity is an enduring ambition in the evolution of high-energy density materials (HEDMs). The coplanar molecular structures of energetic compounds have a powerful impact on performance. Novel compounds of bis(nitrotriazoles) tetrazine (BNTT) were designed and investigated by density functional theory methods. The coplanar BNTT's oxides were a highlight in molecules with superior performance and acceptable sensitivities. Results showed that all these designed compounds possess high densities, positive heats of formation, remarkable detonation performance, and acceptable impact sensitivity. In particular, B1-3 possessed higher density (ρ = 1.97 g cm −3) and exhibited good balance between detonation performance (Q = 1779.83 cal g −1 , D = 9.48 km s −1 , P = 42.01 GPa) and sensitivity (h 50% = 28 cm) than trinitroperhydro-1,3,5-triazine (RDX). The theoretical study demonstrated that all designed compounds possess acceptable sensitivity. They were seen as the potential candidates of HEDMs. K E Y W O R D S bis(nitrotriazoles) tetrazine, coplanar structure, detonation properties, molecular design 1 | INTRODUCTION In the process of designing and synthesizing high-energy density materials (HEDMs), it was found that compounds with a planar structure can reduce sensitivity. [1,2] The compounds had high density, good detonation performance, and low sensitivity [3] due to the planar structure. Polycyclic nitrogen-rich heterocycles [4] (such as tetrazole, [5] triazole, [6] tetrazin [7]) were often the subject of research and demonstrated good detonation performances. Safety was the most critical area of attention of energetic materials. Research [8-11] found that planar molecules improved detonation performance while ensuring sensitivity, which is equivalent to reducing sensitivity. Jie tang [12] believed that the coplanar structure that exhibits face-to-face stacking obviously improved in density, heat of formation, detonation performance, and sensitivity. β-3 showed the coplanar This article was published online on 13 July 2020. An error was subsequently identified in the funding information section.
A series of coplanar compounds based on triazine ring and triazole ring are proposed for the design of new energetic materials. The molecular structure, electronic structure, stability and detonation properties of these 40 compounds have been calculated by the density functional theory method. With the participation of hydroxyl, amino and nitro groups, these nitrogen‐rich fused ring compounds have the characteristics of aromaticity and hydrogen bonding. At the same time, the standard molar heat capacity, standard molar entropy and standard molar enthalpy change trends of some representative compounds in the temperature range of 200–800 K were calculated. The detonation performance, stability and density of these coplanar compounds were compared. There are 25 compounds with high density (ρ = 1.80–1.94 g·cm−3), of which A3‐2 exhibits excellent detonation performance (ρ = 1.93 g·cm−3, D = 8.86 km·s−1, P = 36.27 GPa), it is a potential candidate for high energy density materials. These research results provide a theoretical basis for the future design and screening of new energetic materials.
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.
In the present work, the geometric structures, the frontier molecular orbitals and the enthalpy of formation (HOF) of thirty six 1, 2, 4, 5-tetrazine derivatives (FTT) were systematically studied by using the B3LYP/6-311+G* method of density functional theory. Meanwhile, we also predicted the stability, detonation properties and thermodynamic properties of all FTT compounds. Results showed that all compounds have superior enthalpy of formation far exceeding that of common explosives RDX and HMX, ranging from 859kJ·mol-1-1532kJ·mol-1. In addition, the detonation performance (Q = 1426cal·g-1 -1804cal·g-1; P = 29.54GPa - 41.84GPa; D = 8.02km·s-1 - 9.53km·s-1), which is superior to TATB and TNT. 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 -NHNO2 group are also the perfect combination to increase these values. In view of stability, because of the fascinating performance of D3 (ρ =1.89g·cm-3; D = 9.38km·s-1; P = 40.13GPa),E3(ρ = 1.87g·cm-3; D = 9.19km·s-1; P = 38.35GPa), F1 (ρ = 1.87g·cm-3; D = 9.42km·s-1; P = 40.23GPa) and F3 (ρ= 1.92g·cm-3; D = 9.53km·s-1; P = 41.84GPa), makes them very attractive to be chosen as HEDMs.
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