Thermal stability and detonation character of nitro-substituted derivatives of cytosine

Abstract

To look for novel high energy density compounds, the nitro groups were introduced into cytosine by substituting the hydrogen atoms. By using the B3PW91 method with the 6–311 + G(d,p) basis set, the heats of formation (HOFs) are calculated to predict the thermal stability. At the same level, the bond dissociation energy (BDE) and bond orders are calculated to predict the kinetic stability. Based on our calculations, the excellent stability is confirmed kinetically and thermally for title molecules. To evaluate the potential application as high energy density compounds, the detonation velocity (D), the detonation pressure (P), the molecular density (ρ), molecular sensitivity, the height of the dropping hammer (H50), and the explosive heats (Q) are also calculated. Finally, D1, D4, and E are confirmed as the potential candidates of high energy density compounds for their excellent detonation characters and stabilities.