Computational study about the thermal stability and the detonation performance of nitro-substituted thymine

By replacing hydrogen atoms in thymine molecules with nitro groups, a series of new high-energy-density molecules are designed. To explore the thermal stability, the heats of formation (HOF) are calculated at the B3PW91-D3/6-311++G( 2df,2p ) level. The bond dissociation energy and the bond order are also calculated to predict the kinetic stability at the same level. Based on our calculations, excellent stability is confirmed for title molecules. To confirm the possibility of application as high-energy-density compounds, the molecular density ( ρ ), explosive heats ( Q ), detonation velocity ( D ), detonation pressure ( P ), free space per molecule in crystal lattice (Δ V ), and characteristic drop height ( H 50 ) are calculated. On the consideration of the stability and the detonation characters, E1 is confirmed as the candidates of high-energy-density compounds.