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We explore herein the structure, stability, heat of explosion, density, and the performance properties of amino, nitro, and nitroso substituted tetrazoles and their N-oxides using the density functional theory calculations at the B3LYP/aug-cc-pVDZ level. N-Nitro compounds have lower densities compared with those of C-nitrotetrazoles. Kamlet-Jacob semi-empirical equations were used to calculate the...
Density functional theory calculations at the B3LYP/aug-cc-pVDZ level have been performed to explore the structure, stability, heat of explosion, density, and the performance properties of amino-, methyl-, and nitroimidazoles. N-Nitroimidazoles have shown lower densities compared with those of C-nitroimidazoles. Detonation properties of title compounds were evaluated by using Kamlet–Jacob semi-empirical...
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