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Density Functional Theoretical Study of Polynitrogen Compounds N 5 + Y − (Y=B(CF 3 ) 4 , BF 4 , PF 6 and B(N 3 ) 4 )
Author(s) -
Lian Peng,
Lai Weipeng,
Chang Haibo,
Li Yanan,
Li Hui,
Yang Wei,
Wang Youbing,
Wang Bozhou,
Xue Yongqiang
Publication year - 2012
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201280011
Subject(s) - chemistry
The structures and the stabilities of polynitrogen compounds N 5 + Y − [Y=B(CF 3 ) 4 , BF 4 , PF 6 , and B(N 3 ) 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 5 + Y − compounds are discussed, and it is found that the combination of the N 5 + cation and the Y − anions leads to distortion of the structures of the Y − anions. Based on the TS calculations for the N 2 ‐loss dissociations of the N 5 + Y − compounds, the stabilities of these compounds are discussed, and the following conclusion can be drawn that among the four compounds, N 5 + B(CF 3 ) 4 − is the most stable one and N 5 + B(N 3 ) 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 N 5 + Y − compounds, and between the nitrogen content in the compounds and the stabilities of the N 5 + Y − compounds.