Structure-property relationships of energetic nitrogen-rich salts composed of triaminoguanidinium or ammonium cation and tetrazole-based anions.
Density functional theory and volume-based thermodynamics calculations have been performed to study the crystal densities, heats of formation (HOFs), energetic properties, and thermodynamics of formation for a series of ionic salts composed of triaminoguanidinium or ammonium cations and tetrazole-based anions. Substitution with --NF₂, --CH₂NF₂, --CF₂NF₂, or --C(NO₂)₂NF₂ groups increased the densities of the salts. The densities of the tetrazole-based salts are affected not only by different substituents but also by different cations. The --CN or --N₃ groups are effective substituents for increasing the HOFs of the salts. The triaminoguanidinium cation is more effective than the ammonium cation for increasing the HOF of the tetrazole-based salts. Substitution with --NO₂, --NF₂, or --C(NO₂)₂NF₂ groups enhances the explosive properties of the salts. The thermodynamics of formation of the salts reveal that all of the tetrazole-based salts with the triaminoguanidinium or ammonium cation could be synthesized using the proposed reactions. Our calculated methods provide a straightforward and inexpensive route for screening a large number of potentially energetic ionic salts.
Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China.
Yuling
Y
Shao
Weihua
W
Zhu
Heming
H
Xiao
D053834:Explosive Agents / Q000737:chemistry*; D019791:Guanidine / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D012492:Salts / Q000737:chemistry*; D013329:Structure-Activity Relationship; D013777:Tetrazoles / Q000737:chemistry*; D013816:Thermodynamics
D053834:Explosive Agents; D000644:Quaternary Ammonium Compounds; D012492:Salts; D013777:Tetrazoles; D019791:Guanidine; D009584:Nitrogen