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Predicting Trigger Bonds in Explosive Materials through Wiberg Bond Index Analysis.

Lenora K Harper1, Ashley L Shoaf1, Craig A Bayse2

  • 1Department of Chemistry and Biochemistry, Old Dominion University, Norfolk, VA, 23529, USA.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|October 14, 2015
PubMed
Summary

Computational tools predict trigger bonds in high-energy-density materials (HEDMs). Wiberg bond indices identify weak X-NO2 bonds in common HEDMs, guiding the design of safer, more effective energetic compounds.

Keywords:
Wiberg bond indexdecomposition mechanismsdensity functional theoryhigh-energy density materialstrigger bonds

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Area of Science:

  • Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding high-energy-density materials (HEDMs) is crucial for developing advanced energetic compounds.
  • The rapid reaction rates of HEDMs complicate the study of their detonation mechanisms.

Purpose of the Study:

  • To utilize computational tools for predicting trigger bonds in HEDMs.
  • To establish a relative scale for bond strength using Wiberg bond indices (WBIs) to identify bonds most likely to initiate explosive decomposition.

Main Methods:

  • Employed Wiberg bond indices (WBIs) to analyze bond densities in HEDMs and compare them to reference molecules.
  • Performed calculations on a set of substituted tetrazoles to assess trigger bond behavior.

Main Results:

  • Confirmed that X-NO2 (X=N,C,O) bonds serve as trigger linkages in well-known HEDMs like TNT, RDX, and PETN.
  • Demonstrated that the specific trigger bond in substituted tetrazoles is dependent on the material's functionality.
  • Observed a correlation between the relative weakening of trigger bonds and experimental impact sensitivities.

Conclusions:

  • WBI analysis effectively identifies trigger bonds in HEDMs, aligning with existing experimental and theoretical data.
  • The functionality of a material significantly influences its trigger bond assignment and sensitivity.
  • Computational prediction of trigger bonds offers a valuable approach for designing safer and more potent HEDMs.