Abstract
The structures and the stabilities of polynitrogen compounds N5+Y− [Y=B(CF3)4, BF4, PF6, and B(N3)4], as the potential high energy density compounds, have been investigated at the B3LYP/6-31G(d,p) and B3LYP/6-311+G(d,p) levels. On the basis of our geometry optimization calculations, the structural properties of the N5+Y− compounds are discussed, and it is found that the combination of the N5+ cation and the Y− anions leads to distortion of the structures of the Y− anions. Based on the TS calculations for the N2-loss dissociations of the N5+Y− compounds, the stabilities of these compounds are discussed, and the following conclusion can be drawn that among the four compounds, N5+B(CF3)4− is the most stable one and N5+B(N3)4− is the most unstable, and the relative stability of these compounds is always consistent using different basis sets. From these discussions, it is revealed that there are close correlations between the stuctrual distortions of the Y? anions and the stabilities of the N5+Y− compounds, and between the nitrogen content in the compounds and the stabilities of the N5+Y− compounds.
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