Abstract
AbstractHexamethylenetetrammonium salts, composed of energetic anions 3,5‐dinitropyrazolate, 4,5‐dinitroimidazolate, 3,5‐dinitro‐1,2,4‐triazolate, 5‐nitrotetrazolate, perchlorate, nitrate and azide, were synthesized and characterized. The structure of N‐methyl‐hexamethylenetetrammonium 3,5‐dinitro‐1,2,4‐triazolate (6) was confirmed by X‐ray analysis. The standard enthalpies of formation for the new salts were calculated by using the computationally feasible DFT(B3LYP) and MP2 methods in conjunction with an empirical approach based on the densities of the salts. The calculated values range from ΔHf° = –30.6 (7) to +468.8 kJ·mol–1 (10) where the experimental densities > 1.35 g cm–3. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
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