Density functional study on highly energetic organic azides with empirical formula Cn(N3)m.

The structural, electronic, and thermodynamical properties of Cn(N3)m (n = 1–7) (m = 4, 6) organic azides have been investigated using Density Functional Calculations. The ground state structures of organic azides were compared with CnHm (n = 1–7) (m = 4, 6) cumulenes which shows their higher relative stability. The stability and reactivity of organic azides were analyzed by calculating the HOMO‐LUMO gap, binding energies, and harmonic frequencies of the azides. The binding energy and formation energy of Cn(N3)m (n = 1–7) (m = 4, 6) organic azides suggest their energetic stability. The structural analysis of the azide group in Cn(N3)m (n = 1–7) (m = 4, 6) organic azide shows a tendency to stabilize at a maximum separation between functional azide groups. Ionization potential, electron affinities, and global hardness have been computed for Cn(N3)m (n = 1–7) (m = 4, 6) organic azides and the odd–even alternation rule was observed. The molecular dynamic simulation performed at 300 K for 1 fs confirms organic azide's structural stability at room temperature, except for C4(N3)4, and the members of their family can be synthesized. [ABSTRACT FROM AUTHOR]