Density functional study of the effect of charged particles on FOX-7 dissociation channels

被引：0
|
作者：
Li X.-D. [1 ]
Xu Z. [1 ]
Wang J.-Y. [1 ]
Wang X.-Q. [1 ]
机构：
[1] School of Chemical and Environmental Engineering, North University of China, Taiyuan
来源：
| 1600年 / Institute of Chemical Materials, China Academy of Engineering Physics卷 / 25期
关键词：
1; 1-diamino-2; 2-dinitroethylene(FOX-7); Charged particle; Density functional theory; Dissociation; Electrostatic potential;
D O I：
10.11943/j.issn.1006-9941.2017.01.004
中图分类号：
学科分类号：
摘要：
To investigate the effects of charged particles (H3O+, OH-, NO2+ and NO+) on the dissociation channel of 1, 1-diamino-2, 2-dinitroethylene(FOX-7), the complexes of H3O+, OH-, NO2+ and NO+ respectively with FOX-7 were optimized using B3LYP, B3PW91 and PBE0 functional theory of density functional theory in 6-31++G(d, p) basis sets. The composite mode was analyzed from bonding styles and electrostatic potential. At the same level, the activation energies of the different dissociation channels of the complexes were calculated, and the nature of change in activation energies were analyzed based on the changes of the electronic structure parameters such as bond length, bond order and bonding styles. Results show that at B3LYP/6-31++G(d, p) level, OH- makes the dissociation energies of the two configurations of C-NH2 bond decrease by 260.6 kJ·mol-1 and 74.3 kJ·mol-1, respectively. H3O+, NO2+ and NO+ make the dissociation energies of C-NO2 bond decrease by 44-260 kJ·mol-1. The charged particles make the dissociation energy of C-C bond of the most complexes increase, but have little effect on the activation energy of nitro isomerism. By the analysis of the transition state, ones may know that this is due to the extremely similar geometry of the transition state of the nitro isomerism. The four kinds of charged particles disturb the relatively stable structure of FOX-7, reduce the energy barrier of the subsequent dissociation, and affect the self-acceleration reaction process in the late stage of FOX-7 dissociation. © 2017, Editorial Board of Chinese Journal of Energetic Materials. All right reserved.
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页码：26 / 31
页数：5
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