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为了寻找能够降低炸药感度的方法,借助B3LYP和MP2(full)理论,在B3LYP/6-311++G(2df,2p)、B3LYP/aug-cc-p VTZ和MP2(full)/6-311++G(2df,2p)三种水平下,分别研究了与HMX形成的12种复合物(六种氢键复合物和六种分子-离子复合物),并对引发键N-NO2键长和强度的变化及硝基电荷的变化等进行了详细的考量,最后借助分子中原子(AIM)理论揭示了结构和能量变化的本质.结果表明,在形成复合物后,引发键键长变短,离解能增大,硝基电荷增多,引发键增强,感度降低,同时引发键离解能的变化(ΔBDEs)与这两种相互作用能呈良好的线性关系(R2=0.9984).
In order to find a way to reduce the sensitivity of explosives, B3LYP / 6-311 ++ G (2df, 2p), B3LYP / aug-cc-p VTZ and MP2 (full) / 6-311 (6 kinds of hydrogen-bond complexes and six kinds of molecule-ion complexes) with HMX were studied under the three levels of ++ G (2df, 2p) And the change of intensity and the change of the charge of nitro group are discussed in detail. At last, the essence of structure and energy change is revealed by means of AIM in the molecule. The results show that after forming the complex, , The dissociation energy increases, the nitro charge increases, the initiation bond increases, the sensitivity decreases, and the change of the initiating bond dissociation energy (ΔBDEs) shows a good linear relationship with the two interactions (R2 = 0.9984).