Energetic Windmill: Computational insight into planar guanidine-based
nitroazole-substituted compounds as energetic materials
In this work, we designed a series of energetic materials with a
windmill-like structure based on guanidine and nitroazole, and optimized
them at the B3LYP/6-311G** level using density functional theory (DFT).
According to the optimization results, 6 molecules with planar
structures were screened out from 28 molecules and their regularities
were summarized. We calculated their geometry, natural bond orbital
(NBO) charge, frontier molecular orbital, molecular surface
electrostatic potential, and thermochemical parameters. In addition,
their properties such as density, enthalpy of formation, detonation
velocity, detonation pressure and impact sensitivity are also predicted.
The result shows that this series of compounds is a promising new type
of energetic material, especially compound 1 has superior detonation
velocity and detonation pressure (D=9720m/s, P=41.9GPa).