Journal
CHEMPHYSCHEM
Volume 16, Issue 18, Pages 3886-3892Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201500773
Keywords
decomposition mechanisms; density functional theory; high-energy density materials; trigger bonds; Wiberg bond index
Funding
- Virginia Space Grant Consortium
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Understanding the explosive decomposition pathways of high-energy-density materials (HEDMs) is important for developing compounds with improved properties. Rapid reaction rates make the detonation mechanisms of HEDMs difficult to understand, so computational tools are used to predict trigger bondsweak bonds that break, leading to detonation. Wiberg bond indices (WBIs) have been used to compare bond densities in HEDMs to reference molecules to provide a relative scale for the bond strength to predict the activated bonds most likely to break to trigger an explosion. This analysis confirms that X-NO2 (X=N,C,O) bonds are trigger linkages in common HEDMs such as TNT, RDX and PETN, consistent with previous experimental and theoretical studies. Calculations on a small test set of substituted tetrazoles show that the assignment of the trigger bond depends upon the functionality of the material and that the relative weakening of the bond correlates with experimental impact sensitivities.
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