Computational investigation and screening of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-based high energy materials

In the present work, some [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-based high energy compounds were designed. The electronic structures, heats of formation (HOF), detonation velocities (D), detonation pressures (P), and thermal stabilities (BDEs) of the titled high energy materials were calculated at B3LYP/6-311G (d,p) theoretical level of DFT method. Based on the calculated data, the frontier molecular orbital energy gaps were from 1.02 (B2) to 3.91 eV (A4), the values of HOF, D, P, and BDEs were from 1020.6 (A4) to 2286.3 kJ mol(-1) (D2), from 6.52 (A1) to 9.44 km s(-1) (D8), from 17.5 (A1) to 41.5 GPa (D8), and from 36.1 (D2) to 515.5 kJ mol(-1) (B1), respectively. Take D, P, and BDEs into consideration, seven compounds (A8, B8, C8, D7, D8, E8, and F8) were screened as potential candidates for high energy materials due to their high detonation properties (D and P) and proper thermal stabilities. Finally, the electronic structures (such as distribution of frontier molecular orbitals and electrostatic potentials) were presented, which may provide a new research direction to high energy materials.

Automated summary

In this study, a series of high energy compounds based on [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine were designed and their electronic structures, thermodynamic properties, and explosive characteristics were calculated. Seven compounds were identified as potential candidates for high energy materials based on their detonation properties and thermal stabilities. The study also proposed a new research direction for high energy materials by presenting the electronic structures.