Structure-property relationships of energetic nitrogen-rich salts composed of triaminoguanidinium or ammonium cation and tetrazole-based anions.
作者： Yuling Shao , Weihua Zhu , Heming Xiao
DOI: 10.1016/J.JMGM.2012.12.003
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摘要: Abstract Density functional theory and volume-based thermodynamics calculations have been performed to study the crystal densities, heats of formation (HOFs), energetic properties, for a series ionic salts composed triaminoguanidinium or ammonium cations tetrazole-based anions. Substitution with NF 2 , CH CF C(NO ) groups increased densities salts. The are affected not only by different substituents but also cations. CN N 3 effective increasing HOFs cation is more than HOF NO enhances explosive properties reveal that all could be synthesized using proposed reactions. Our calculated methods provide straightforward inexpensive route screening large number potentially
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