ArticleJournal of molecular modeling2025
Structure and properties of pentazole ionic salts.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextBased on the periodic density functional theory, we systematically studied 13 kinds of anhydrous pentazole non-metallic ionic salts synthesized by other scientists (PA-1 ~ PA-13)[Chem-An Asian J, 13(8):924-928 6, J Am Chem Soc 140(48):16488-16494 7, J Mater Chem A 7(20):12468-12479 8, Chem-An Asian J 14(16):2877-2882 9]. The results show the following: first, the heat of formation of PA-1 ~ PA-13 exceeds that of TNT and RDX. The heat of formation of PA-9 reaches 1357.56 kJ/mol, and it has excellent detonation performance (D = 9.41 km/s, P = 34.79 GPa, Q = 7.78 kJ/g), demonstrating the potential of high-energy ionic salts. Second, in cations, the introduction of -NH
methodAll calculations in this paper are performed using Gaussian 16 based on density functional theory. Firstly, the structures of the derivatives were optimized at the level of B3LYP-D3/6-311G**, and then single-site energy calculations were carried out at the level of M06-2X-D3/def2-TZVPP, in order to explore the influence of different cation structures on various properties of pentazole ionic salts.
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