A DFT STUDY ON THE STRUCTURE AND DETONATION PROPERTIES OF AMINO, METHYL, NITRO, AND NITROSO SUBSTITUTED 3,4,5-TRINITROPYRAZOLE-2-OXIDES: NEW HIGH ENERGY MATERIALS
P. Ravi1, G.M. Gore2, A.K. Sikder2, S.P. Tewari1
1 Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, P.O. Central University
2 High Energy Materials Research Laboratory (HEMRL)
rpiitb@hotmail.com
Ключевые слова: 3, 4, 5-trinitropyrazole-2-oxides, density, detonation performance, impact sensitivity
Страницы: 687-695
Аннотация
The structure, band gap, thermodynamic properties and detonation properties of methyl, amino, nitro, and nitroso substituted 3,4,5-trinitropyrazole-2-oxides are explored using density functional theory at the B3LYP/aug-cc-pVDZ level. It is found that the NH2 or CH3 group substitution for the acidic proton at the N4 position of trinitropyrazole-2-oxide (P20) decreases the heat of detonation and crystal density. The density (2.20-2.50 g/cm3), detonation velocity (10.20-10.92 km/s), and detonation pressure (52.30-59.84 GPa) of the title compounds are higher compared with 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), and octanitrocubane (ONC).
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