Abstract
A series of 2,4,6-triamino-3,5-dinitropyridine (TANPy) based energetic compounds were designed and optimized at the B3LYP/6-311G (d,p). The results show that all the designed compounds have high positive heats of formation, and the tetrazole ring/–N3 was an beneficial combination to increase the heats of formation. The introduction of furazan-furazan/-C(NO2)3/–CH(NO2)2 combination was effective to improve the densities and detonation properties while the furazan-furazan or furazan-tetrazine rings was beneficial to improving the values of heats of detonation. Considering the detonation properties and sensitivities, compounds D2, E2, F2 were finally screened as potential high energy density materials and their physicochemical properties were fully investigated.
Published Version
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