Journal of Structural Chemistry

, Volume 54, Issue 3, pp 499–504

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


    • College of Physics and EngineeringHenan University of Science and Technology
    • Luoyang Key Laboratory of Photoelectric Functional MaterialsHenan University of Science and Technology
  • D. -F. Han
    • Mathematics and Physics DepartmentLuoyang Institute of Science and Technology
  • X. -Z. Zhang
    • College of Physics and Information EngineeringHenan Normal University

DOI: 10.1134/S0022476613030049

Cite this article as:
Li, X.-., Han, D.-. & Zhang, X.-. J Struct Chem (2013) 54: 499. doi:10.1134/S0022476613030049


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 theorybond dissociation energies (BDEs)benzenoid nitro moleculesimpact sensitivity

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© Pleiades Publishing, Ltd. 2013