(192bl) Theoretical Study Energetic Ionic Salts Composed of Nitrogen Bridge 3,3’-dinitro-5,5’-bis-1,2,4-triazole-1,1’-diolate Anion and Various Cations

In this work, we have studied the densities and HOFs for a series of the energetical ionic salts by using density functional theory. Overall, our calculated results depend on at the MP2/6-311++G**//B3LYP/6-311++G** level. It is found that the title salts have high densities ranging from 1.65 to 1.86 g cm^-3. A1 and A2 is favorable for enhancing the density of ionic crystal. The salt containing the cation A1 has the highest density among the salt series. All the title salts possess high positive HOFs. Among the ionic salts, the salts containing triaminoguanidinium has the highest HOF. Meanwhile, the salt containing guanidinium also presents higher HOFs. Maybe it is because high nitrogen content contributes more to a positive HOF values. Many salts present comparable detonation performance with commonly used explosives RDX or HMX.