摘要
The structures and the stabilities of polynitrogen compounds N＋5Y^- [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 N＋5Y^- compounds are discussed, and it is found that the combination of the N＋ cation and the Y- anions leads to dis- tortion of the structures of the Y anions. Based on the TS calculations for the N2-10ss dissociations of the N＋Y- compounds, the stabilities of these compounds are discussed, and the following conclusion can be drawn that among the four compounds, N＋B（CF3）4 is the most stable one and N＋B（N3）7 is the most unstable, and the relative stability of these compounds is always consistent using different basis sets. From these discussions, it is re- vealed that there are close correlations between the stuctrual distortions of the Y-anions and the stabilities of the N＋Y- compounds, and between the nitrogen content in the compounds and the stabilities of the N＋5Y^- compounds.
The structures and the stabilities of polynitrogen compounds N＋5Y^- [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 N＋5Y^- compounds are discussed, and it is found that the combination of the N＋ cation and the Y- anions leads to dis- tortion of the structures of the Y anions. Based on the TS calculations for the N2-10ss dissociations of the N＋Y- compounds, the stabilities of these compounds are discussed, and the following conclusion can be drawn that among the four compounds, N＋B（CF3）4 is the most stable one and N＋B（N3）7 is the most unstable, and the relative stability of these compounds is always consistent using different basis sets. From these discussions, it is re- vealed that there are close correlations between the stuctrual distortions of the Y-anions and the stabilities of the N＋Y- compounds, and between the nitrogen content in the compounds and the stabilities of the N＋5Y^- compounds.
