从共振能的角度研究4种苦基三唑衍生物的撞击感度

共振结构在芳香族硝基化合物、杂环硝基化合物以及高氮化合物中普遍存在，准确计算这些化合物中的共振能，对预测含能材料的冲击波感度，合理设计与合成新型含能材料分子具有重要意义。采用密度泛函BLYP／DNP方法，结合等键反应方程计算了4种苦基三唑衍生物的共振能。计算结果表明，4种苦基三唑衍生物的共振能与其撞击感度（H50）有内在联系，共振能越大，撞击感度越低。

Study on Impact Sensitivity of Four Picryl-triazole Derivatives from the Perspective of Resonance Energies

Density functional theory BLYP/DNP and homodesmotic reaction designs were employed to calculate resonance energies of four picryl-triazole derivatives. The results indicate that there are some internal relations between the impact sensitivities （150） and their resonance energies, that is, the higher the resonance energy is, the lower the impact sensitivity of an explosive behaves. Estimating the impact sensi- tivity of an explosive from the viewpoint of resonance energy is a novel global evaluating method compared with some conventional approaches, which too much attentions were focused on the local positions, such as nitro groups. Resonant structures exist widely in aromatic nitro compounds, heterocyelic nitro compounds, and polynitrogens, accurate determination of their resonance energies is meaningful for the effective prediction of their impact sensitivities and for the rational design of novel compounds with high energy but insensitive to impact （or shock）.