Density functional theory studies of energetic nitrogen-rich derivatives of substituted carbon-bridged diiminotetrazoles

► DFT was used to study the HOFs, thermal stability, and detonation properties for a series ofdiiminotetrazole derivatives. ► The N3, NH2, or NH group play a very important role in increasing their HOF values. ► Overall, the CH2, CH2CH2, CHCH, or CH2CH2CH2 group is an effective bridge for enhancing their thermal stability. ► The ONO2, NO2, or NF2 group is an effective structural unit for improving their detonation performance.