State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, People's Republic of China.
J Mol Model. 2012 Feb;18(2):583-9. doi: 10.1007/s00894-011-1096-2. Epub 2011 May 6.
With density function theory BLYP/DNP method, together with homodesmotic reactions and isodesmic reactions, we calculated the resonance energies of some explosives, including eight nitro compounds which contains benzene rings, three nitro compounds which contains azaheterocycles (2,4-dinitroimidazole (2,4-DNI), 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) and 2,4,6-trinitro-1,3,5-triazine) and one nitrogen-rich energetic compound of 3,3'-azobis(6-amino-s-tetrazine) (DAAT). The results indicate that their resonance energies are in relation to their shock sensitivity which measuring their threshold pressures of initiation, that is, the lower the resonance energy is, the higher the shock sensitivity of the explosive behaves. And this measuring method according to resonance energy is based on the global property of the molecule instead of the local one, such as one nitro group in the molecule. It is meaningful to calculate resonance energies of these kind of compounds quickly and accurately because resonance structures exist widely in these organic compounds and resonance energies may play a significant role in determining their shock sensitivity, and it is helpful in the rational design or synthesis of high energy and insensitive materials.
采用密度泛函理论 BLYP/DNP 方法，结合均变反应和等变反应，我们计算了一些炸药的共振能，包括 8 种含苯环的硝基化合物、3 种含氮杂环（2,4-二硝基咪唑（2,4-DNI）、2,6-二氨基-3,5-二硝吡嗪-1-氧化物（LLM-105）和 2,4,6-三硝基-1,3,5-三嗪）和一种含氮高能化合物 3,3'-偶氮双（6-氨基-s-四嗪）（DAAT）。结果表明，它们的共振能与其感度有关，可通过测量其起始的阈压来反映，即共振能越低，炸药的感度越高。这种根据共振能来测量的方法是基于分子的整体性质，而不是局部性质，如分子中的一个硝基。快速准确地计算这些化合物的共振能具有重要意义，因为共振结构广泛存在于这些有机化合物中，共振能可能在决定其感度方面发挥重要作用，这有助于高能、钝感材料的合理设计或合成。
