Abstract
AbstractDensity functional theory (DFT) methods were employed to design a new family of high‐energy density energetic bis(trinitromethyl) azo tetrazoles and triazoles. The optimized geometry, electronic properties, IR spectrum, and thermodynamics were calculated for inspecting the molecular stability and chemical reactivity. Their energetic parameters, including density, heats of formation, detonation properties, and impact sensitivity, were extensively evaluated as well. These newly designed bis(trinitromethyl)‐azo‐azoles exhibit moderate impact sensitivities, high density (above 1.9 g cm−3), excellent heats of formation (up to 1076.08 kJ mol−1), and good detonation performance, which in some cases (D = 9.53 km s−1, P = 41.37 GPa) overmatches the high‐energy explosive HMX, making them promising candidates of new environmentally friendly high‐energy‐density compounds (HEDCs).
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