摘要
The effect of aluminum on FOX-7 structure was considered. Density functional approach at the level of unrestricted B3LYP/6-311++G(d,p) level was adopted. The model considered 1-4 aluminum atoms per FOX-7 molecule. The results show that the molecular geometries as well as many molecular orbital characteristics of FOX-7 molecule are subjected multiplicity of the composites, FOX-7 + n Al ( n =1-4). In the case of n =1-2, some conformational changes occur. In the presence of three aluminum atoms, the quartet state of the composite is stable but in the doublet state, one of the N—O bonds ruptures. As for the n =4 case the singlet and triplet states are stable but in the quintet state one of the N—O bonds cleaves. As the number of aluminum atoms increases, the HOMO-LUMO energy gap decreases generally.
The effect of aluminum on FOX-7 structure was considered. Density functional approach at the level of unrestricted B3 LYP/6-311++G(d,p) level was adopted. The model considered 1-4 aluminum atoms per FOX-7 molecule.The results showthat the molecular geometries as well as many molecular orbital characteristics of FO X-7 molecule are subjected multiplicity of the composites, FOX-7+nAl(n=1-4). In the case of n=1-2, some conformational changes occur.In the presence of three aluminum atoms, the quartet state of the composite is stable but in the doublet state, one of the N-O bonds ruptures. As for the n=4 case the singlet and triplet states are stable but in the quintet state one of the N-O bonds cleaves. As the number of aluminum atoms increases, the HOMO-LUMO energy gap decreases generally.
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2019年第3期223-231,I0001,共10页
Chinese Journal of Explosives & Propellants
