STRUCTURES AND ENERGIES OF THE TAUTOMERS OF 1–NITROSO–1,2,4–TRIAZOL–5–ONE–2–OXIDE: NEW TRIAZOL–5–ONE–N–OXIDES
P. Ravi, S.P. Tewari
Advanced Centre of Research in High Energy Materials, University of Hyderabad, Hyderabad, India
RPIITB@HOTMAIL.COM
Ключевые слова: triazol-5-one-N-oxides, density, heat of explosion, detonation velocity, detonation pressure
Страницы: 268-275
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация
Molecular orbital calculations at the DFT-B3LYP/aug-cc-pVDZ level are performed for the possible tautomers of 1-nitroso-1,2,4-triazol-5-one-2-oxide. We have examined the substitution effects of carbonyl, N-oxide, and nitroso groups by comparing the calculated geometries, relative energies, and electrostatic potentials of model molecules. The optimized structures, vibrational frequencies, and thermodynamic values for triazolone-N-oxides are obtained in the ground state. The results show that 1H, 4H tautomers are most stable. Detonation velocity and detonation pressure are evaluated by the Kamlet-Jacob equations based on the predicted density and the calculated heat of explosion. The explosive properties of the designed compounds seem to be promising compared with those of 1,3,5-trinitroperhydro-1,3,5-triazine (D 8.75 km/s, P 34.70 GPa), octahydro-1,3,5,7-tetrnitro-1,3,5,7-tetrazocine (D 9.10 km/s, P 39.3 GPa), and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (D 9.20 km/s, P 42.0 GPa).
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