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

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

КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА 2-ТИОБАРБИТУРАТА КАЛИЯ, КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА [Pt3S2(P(CH2OH)3)6](PF6)(OH)?H2O, ...

2013. 54, 3 UDC 548.737 INVESTIGATION OF CORRELATION BETWEEN IMPACT SENSITIVITIES AND BOND DISSOCIATION ENERGIES IN BENZENOID NITRO COMPOUNDS X.-H. Li1,2, D.-F. Han3, X.-Z. Zhang4 1College of Physics and Engineering, Henan University of Science and Technology, Luoyang, China 2 E-mail:lorna639@126.com Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, 3 Luoyang, China 4Mathematics and Physics Department, Luoyang Institute of Science and Technology, Luoyang, China College of Physics and Information Engineering, Henan Normal University, Xinxiang, China Received December, 25, 2011 Revised — March, 15, 2012 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. <...> Keywords: density functional theory, bond dissociation energies (BDEs), benzenoid nitro molecules, impact sensitivity. <...> INTRODUCTION Energetic materials play an important role in aeronautics, the weapons industry, and other hightech fields at present [ 1—3 ]. <...> The nitro group is an important group for energetic materials [ 6 ]. <...> Fried et al. [ 6 ] reported that the ratio (BDE/Ed) of the weakest bond BDE to the explosive decomposition energy (Ed) is a nearly linear function of the logarithm of the impact sensitivity values h50. <...> Rice et al. [ 13 ] showed that there was a rough correlation between the logarithm of the impact sensitivity values h50 and the weakest BDE. <...> Aromatic molecules having nitro groups are generally known as explosives. <...> Through increasing numbers of the groups, the compound densities and the number of moles of gaseous combustion products formed per gram of material can be increased, thereby enhancing the propellant performance. <...> Benzenoid compounds are an important <...>

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