Journal of Chemical Sciences

, Volume 126, Issue 6, pp 1753–1762 | Cite as

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

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Abstract

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.

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Graphical Abstract

Computational results show that ditetrazoles combined with -NF2 group except B-NF2 have higher densities, larger D and P. F-NF2 may be regarded as the potential candidate of HEDMs because of the largest detonation velocity and pressure among these derivatives.

Keywords

Density functional theory heat of formation detonation performance energy gap ditetrazoles derivatives 
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Notes

Acknowledgements

We thank the National Natural Science Foundation of China (Grant U1304111), China Postdoctoral Science Foundation (No. 2013M531361) and Jiangsu Planned Projects for Postdoctoral Research Funds (No. 1201015B) for their support to this work.

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Copyright information

© Indian Academy of Sciences 2014

Authors and Affiliations

  1. 1.College of Physics and EngineeringHenan University of Science and TechnologyLuoyangChina
  2. 2.Luoyang Key Laboratory of Photoelectric Functional MaterialsHenan University of Science and TechnologyLuoyangChina

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