Computational studies on energetic properties of nitrogen-rich energetic materials with ditetrazoles

Journal of Chemical Sciences

Zhang Rui-Zhou¹  Li Xiao-Hong1 2¹ 

[1] College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471 003, China$$

关键词: Density functional theory;    heat of formation;    detonation performance;    energy gap;    ditetrazoles derivatives;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Based on the full optimized molecular geometric structures at B3LYP/6-311++G**level, the densities (𝜌), heats of formation (HOFs), detonation velocities (D) and pressures (P) for a series of ditetrazoles derivatives, were investigated to look for high energy density materials (HEDMs). The results show that the influence of different substituted groups on HOFs has the order of -N3>-CN>-NH2>-NO2>-NF2>-ONO2>-H>-CH3>-CF3. The introduction of -CF3 groups is more favourable for increasing the density and the introduction of -CH3 groups is not favourable for increasing the density. In addition, all the series combined with -NF2 group except B-NF2 all have higher densities, larger D and P. F-NF2 may be regarded as the potential candidates of HEDMs because of the largest detonation velocity and pressure among these derivatives.The energy gaps between the HOMO and LUMO of the studied compounds are also investigated.

【 授权许可】

Unknown