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

Summary 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.