Journal of Structural Chemistry

, Volume 54, Issue 3, pp 499-504

First online:

Investigation of correlation between impact sensitivities and bond dissociation energies in benzenoid nitro compounds

  • X. -H. LiAffiliated withCollege of Physics and Engineering, Henan University of Science and TechnologyLuoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology Email author 
  • , D. -F. HanAffiliated withMathematics and Physics Department, Luoyang Institute of Science and Technology
  • , X. -Z. ZhangAffiliated withCollege of Physics and Information Engineering, Henan Normal University

Rent the article at a discount

Rent now

* Final gross prices may vary according to local VAT.

Get Access


The geometries of ten benzenoid energetic materials are fully optimized by employing B3LYP and B3P86 methods with the 6–31G** basis set. Bond dissociation energies (BDEs) for the removal of the NO2 group in benzenoid molecules are calculated at the same level. The calculation results show that the insertion of an electron withdrawing group increases the stability of the molecules, while the insertion of an electron donating group reduces the stability of the molecules. In addition, the relationship between the impact sensitivities and the weakest BDE values is examined. There exists a good linear correlation between the impact sensitivity and the ratio of the BDE value to the molecular total energy.


density functional theory bond dissociation energies (BDEs) benzenoid nitro molecules impact sensitivity