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• W1976351594 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." @default.
• W1976351594 created "2016-06-24" @default.
• W1976351594 creator A5083729859 @default.
• W1976351594 creator A5084022796 @default.
• W1976351594 date "2014-11-01" @default.
• W1976351594 modified "2023-09-25" @default.
• W1976351594 title "Computational studies on energetic properties of nitrogen-rich energetic materials with ditetrazoles" @default.
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• W1976351594 doi "https://doi.org/10.1007/s12039-014-0665-1" @default.
• W1976351594 hasPublicationYear "2014" @default.
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