Abstract
Energetic salts based on pentazolate anion (cyclo-N5−) have attracted much attention due to their high nitrogen contents. However, it is an enormous challenge to efficiently screen out an appropriate cation that can match well with cyclo-N5−. The vertical electron affinity (VEA) of the cations and vertical ionization potential (VIP) of the anions for 135 energetic salts and some cyclo-N5− salts were calculated by the density functional theory (DFT). The magnitudes of VEA and VIP, and their matchability were analyzed. The results based on the calculations at the B3LYP/6-311++G(d,p) and B3LYP/aug-cc-pVTZ levels indicate that there is an excellent compatibility between cyclo-N5− and cation when the difference between the VEA of cation and the VIP of cyclo-N5− anion is −2.8 to −1.0 eV. The densities of the salts were predicted by the DFT method. Relationship between the calculated density and the experimental density was established as ρExpt = 1.111ρcal − 0.06067 with a correlation coefficient of 0.905. This regression equation could be in turn used to calibrate the calculated density of the cyclo-N5− energetic salts accurately. This work provides a favorable way to explore the energetic salts with excellent performance based on cyclo-N5−.
Highlights
Energetic materials are a class of compounds that can release a large amount of energy after decomposition
In order to search for highly matched counterions of cyclo-N5 −, we investigated 135 energetic salts by the density functional theory (DFT) method [8] to see what factors make the cations and anions to be matchable
Polarizable continuum model (PCM) solvation model was used to calculate the vertical electron affinity (VEA) of the cations and the vertical ionization potential (VIP) of the anions in water
Summary
Energetic materials are a class of compounds that can release a large amount of energy after decomposition. They have long been used as important components of explosives, propellants, and pyrotechnics. The superior energy density makes them important energy sources in launch, propulsion, and detonation. They are used widely in strategic, tactical conventional weapon systems and arms and equipment. Designing new energetic compounds with excellent oxygen balance and high density to meet the energy requirements of energetic materials for the development of weapons is an important task. There is no traditional energy functional group such as nitro in their structure
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