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

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Abstract

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.

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Authors and Affiliations

  1. College of Physics and Engineering, Henan University of Science and Technology, Luoyang, China

    X. -H. Li

  2. Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang, China

    X. -H. Li

  3. Mathematics and Physics Department, Luoyang Institute of Science and Technology, Luoyang, China

    D. -F. Han

  4. College of Physics and Information Engineering, Henan Normal University, Xinxiang, China

    X. -Z. Zhang

Authors
  1. X. -H. Li
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  2. D. -F. Han
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  3. X. -Z. Zhang
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Correspondence to X. -H. Li.

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Original Russian Text Copyright © 2013 by X.-H. Li, D.-F. Han, X.-Z. Zhang

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 54, No. 3, pp. 447–452, May–June, 2013.

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Li, X.H., Han, D.F. & Zhang, X.Z. Investigation of correlation between impact sensitivities and bond dissociation energies in benzenoid nitro compounds. J Struct Chem 54, 499–504 (2013). https://doi.org/10.1134/S0022476613030049

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  • DOI: https://doi.org/10.1134/S0022476613030049

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