Abstract
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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Original Russian Text Copyright © 2012 by P. Ravi, G. M. Gore, A. K. Sikder, S. P. Tewari
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The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 53, No. 4, pp. 687–695, July–August, 2012.
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Ravi, P., Gore, G.M., Sikder, A.K. et al. 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. J Struct Chem 53, 676–684 (2012). https://doi.org/10.1134/S0022476612040099
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DOI: https://doi.org/10.1134/S0022476612040099