Theoretical studies on high energetic density polynitroimidazopyridines

Journal of the Brazilian Chemical Society

Ming Lu¹  Guozheng Zhao¹ 

[1] ,Nanjing University of Science & Technology School of Chemical Engineering Nanjing Jiangsu ,P. R. China

关键词: density functional theory;    polynitroimidazopyridines;    heat of formation;    detonation property;    thermal stability;   

DOI  :  10.5935/0103-5053.20130131

来源: SciELO

【 摘 要 】

Density functional theory (DFT) was employed to study polynitroimidazopyridines at the B3LYP/6-31+G(d) level. Detonation velocity (D) and detonation pressure (P) were evaluated using Kamlet-Jacobs (K-J) equations based on the theoretical molecular density (r) and heat of formation (HOF). Thermal stability of the title compounds was investigated by calculating the bond dissociation energies (BDE) at the unrestricted B3LYP/6-31+G(d) level. Some compounds have high densities (ca. 1.95 g cm-3) and good performance. Simulation results reveal that two molecules perform similarly to 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), and other two molecules may be potential candidates of high energy density compounds (HEDCs). These results provide basic information for molecular design of novel high energetic density compounds.

【 授权许可】

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