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 E-mail:lorna639@126.com 2Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang, China 3Mathematics and Physics Department, Luoyang Institute of Science and Technology, Luoyang, China 4College 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]. <...> Recently, because of many catastrophic explosions resulting from unintentional initiation of munitions by aboard ships, aircraft carriers, munitions trains, impact or shock, continuous strong efforts have been made to develop new materials having good thermal stability, impact and shock insensitivity, better performance, economic and environmentally friendly syntheses in order to meet the requirements of future military and space applications [ 4, 5 ]. <...> The nitro group is an important group for energetic materials [ 6 ]. <...> As is well known, the bond strength of the weakest bond for an explosive molecule, which may be obtained by calculating the bond dissociation energy (BDE), is of considerable importance in the area of energetic materials, since the rupture of this linkage is <...>