Computational investigation on a series of heteroaromatic nitrogen-rich compounds
Density functional theory calculations were performed to calculate the detonation performance, frontier molecular orbitals, and impact sensitivity of a series of heteroaromatic nitro-rich compounds. The results show that all the title compounds exhibit high-positive solid-phase heats of formation. The detonation velocities and pressures of the title compounds were predicted via the Kamlet–Jacobs equation. Thirteen compounds have larger D and P than HMX because of the big crystal densities and solid HOFs. The analysis of frontier molecular orbitals shows that two compounds may be kinetically more stable and chemically less active than other compounds. In addition, most of the compounds were found to have lower impact sensitivity than HMX.