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J Hazard Mater. 2008 Jan 31;150(2):317-21. Epub 2007 May 4.

Correlation between the bond dissociation energies and impact sensitivities in nitramine and polynitro benzoate molecules with polynitro alkyl groupings.

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  • 1School of Physics and Chemistry, Guizhou Normal University, Guiyang 550001, China.


The geometries of nine CHNO nitro-contained explosive molecules were fully optimized employing the B3LYP method of density functional theory with the 6-31G* basis set. The bond dissociation energy (BDE) for removal of the NO(2) group in nitroamine molecules with nitro alkyl, and benzoate with nitro alkyl were calculated at the same level. The calculational results of B3LYP/6-31G* and B3P86/6-311G* levels showed that the strength of C-NO(2) is weaker than that of N-NO(2) bond in nitroamine molecules with nitro alkyl. The weakest bond is the C-NO(2) in these computed molecules. The relationship between the impact sensitivities and the weakest C-NO(2) bond dissociation energy values was examined. The results indicate a nearly linear correlation between the impact sensitivity and the ratio of the BDE value to the molecular total energy.

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