Theoretical studies on oxadiazole-based layer stacking nitrogen-rich high-performance insensitive energetic materials.

A series of energetic compounds derived from substituted oxadiazole molecules which were theoretically proved to have π-π stacking crystal structure using NIC method and QTAIM theory were designed and investigated theoretically as novel high-performance insensitive energetic materials. The heats of formation (HOFs) and detonation parameters were predicted based on Kamlet-Jacobs equations and Born-Haber cycle. All energetic compounds and derivatives were calculated at DFT-B3PW91/6-31G++(d,p) level and exhibited ideal oxygen balance (OB%) (- 19.5015.68), positive heats of formation (424.0957.4 kJ/mol), and pleasant crystal density (1.707~1.901 g/cm). The predicted results revealed that detonation performances of some designed molecules are equal to traditional energetic materials while they are more stable and insensitive that can be considered to have potential synthesis and application value. Graphical abstract BRIEFS Three energetic molecules that proved may have a π-π stacking crystal structure and its derivatives were designed and investigated theoretical as novel high-performance insensitive energetic materials. The most of compounds exhibited positive solid phase heat of formation, idea oxygen balance and structural stability.