A new theoretical strategy for the achievement of high-performing energetic materials: A case DFT-D study on high-pressure phase transition of energetic intermediate 4-benzyloxy-1,5-diaminotetrazolium tosylate

A new theoretical strategy was proposed for the achievement of high-performing energetic materials by a case high-precision DFT-D study on investigating the effect of pressure on an energetic intermediate 4-benzyloxy-1,5-diaminotetrazolium tosylate of 1,5-diaminotetrazole-4N-oxide with a calculated detonation velocity over 10 km·s⁻¹. The calculated results show that there exists phase transition for 4-benzyloxy-1,5-diaminotetrazolium tosylate in 3 GPa. Discussions on band gap and DOS suggest the improved ability for electrons transition from occupied orbitals to empty ones. Hirshfeld surface analysis indicates that hydrogen bonds are becoming dominant inter-molecular interactions. Topological analysis reveals that hydrogen bond plays an important role in the stability of the high-pressure phase. Our findings are expected to provide a new theoretical research idea for the development of novel energetic materials.