A DFT study of tautomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide.

We report herein the structure and explosive properties of the possible isomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide computed from the B3LYP/aug-cc-pVDZ level. The optimized structures, vibrational frequencies and thermodynamic values for triazol-5-one-N-oxides were obtained in the ground state. Several designed compounds have densities varying from 2.103 to 2.177 g/cm(3). The detonation properties were evaluated by the Kamlet-Jacob equations based on the predicted density and the calculated heat of explosion. The detonation properties of triazol-5-one-N-oxides (D 9.87 to 10.11 km s(-1) and P 48.95 to 50.61 GPa) appear to be promising compared with those of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (D 9.20 km s(-1), P 42.0 Gpa) and octanitrocubane (D 9.90 km s(-1), P 48.45 GPa). The substitution of secondary amino hydrogen of the triazole ring by amino group shows better impact sensitivity/or stability however the model compounds seem to be highly sensitive.