Abstract:We used an effective approach to design a series of new energetic compounds by incorporating nitrogenous heterocyclic substituents (furazan, imidazole, triazole, oxazine, pyrazine, triazine, and tetrazine) together with two N-oxide into pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine molecule. Their heat of formations (HOFs) were calculated by employing DFTÀ B3LYP method with 6-311G** basis set. The findings reveal that the substitution of the -N 3 and N 3 -substituted tetrazine groups causes a sufficiently large inc… Show more
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