Theoretical study about the thermal stability and detonation performance of the nitro-substituted derivatives of 4-(1H-1,2,4-triazol-1-yl) pyrimidine.

The nitro groups are introduced into 4-(1H-1,2,4-triazol-1-yl) pyrimidine to substitute the hydrogen atoms successively, through which a total of 31 derivatives are constructed to look for high energy density compounds (HEDCs). To probe the thermal stabilities, the heats of formation (HOFs) are calculated by using the G3MP2 method. To explore the dynamic stability, the natural bond orbital (NBO) analysis is performed to confirm the trigger bond, for which the bond dissociation energy is calculated using the B3PW91 method with the 6-311 + G(d,p) basis set. Furthermore, the detonation velocity (D), the detonation pressure (P), the molecular density (ρ), the explosive heat (Q), and character height (H₅₀) are also predicted. Based on our calculation, it is confirmed that D1, D2, D5, and E are potential high-energy-density compounds with sufficient stability and excellent detonation performance. [ABSTRACT FROM AUTHOR]