Theoretical evaluation of hexazinane as a basic component of nitrogen-rich energetic onium salts

Bondarchuk, S. V. (2020) Theoretical evaluation of hexazinane as a basic component of nitrogen-rich energetic onium salts. Mol. Syst. Des. Eng (N 5). с. 1003-1011.

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In the present paper, we report a comprehensive theoretical evaluation of a hypothetical compound, hexazinane (cyclo-H6N6), and its 10 onium salts as high-energy density materials. Crystal structure prediction, which included dynamical and mechanical stability criteria estimation, found a P21/c space group crystal structure to be the lowest energy polymorph. Prediction of the chemical reactivity parameters of a hexazinane molecule revealed a strong basic character comparable with those of secondary and tertiary aliphatic amines. The onium salts of hexazinane with the carbon-free inorganic anions (NxOy) and with several low carbon content organic anions demonstrate excellent detonation characteristics. Hexazinanium nitrate H7N6 +NO3 has detonation performance comparable with -CL-20, the most powerful non-nuclear explosive known. The corresponding salts with dinitramide N-NO2)2 and nitrite NO2 anions have only slightly lower characteristics more powerful than all known explosives, except for -CL-20 and octanitrocubane. The reported “green” energetic materials also demonstrate excellent propulsive performance, and, if synthesized, these may find potential applications as solid rocket propellants.

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