分子/离子相互作用对硝基三唑感度影响的理论研究  

A Theoretical Investigation into the Change of the Explosive Sensitivity of Nitrotriazole in Molecule-Cation Interaction Complex

作　　者：谢江波[1,2] 李巧玲[3] 史文静[4] 

机构地区：[1]中北大学材料科学与工程学院,山西太原030051 [2]中北大学化工与环境学院,山西太原030051 [3]中北大学理学院,山西太原030051 [4]山西医科大学第三医院,山西太原030053

出　　处：《中北大学学报（自然科学版）》2014年第5期581-589,共9页Journal of North University of China(Natural Science Edition)

摘　　要：为了降低炸药感度,借助B3LYP和MP2(full)理论方法在6-311++G**和6-311++G(2df,2p)以及aug-cc-pVTZ基组水平上研究了Na+离子与14种硝基三唑化合物之间分子-离子作用对C-NO2引发键强度及硝基电荷的影响.结果表明:复合物形成后,分子-离子作用可使引发键键长减小,离解能增大,引发键增强,感度降低.借助原子-分子理论(AIM)对该结论进行了验证,同时发现ΔBDE与分子-离子相互作用能成良好的线性关系.In order to decrease explosive sensitivity, the changes of the bond dissociation energy of the C- NO2 trigger bond and nitro group charge in the molecule-cation interaction complex between Na＋ and the ni- tro group of 14 kinds of nitrotriazoles or its methyl derivatives have been investigated by using the B3LYP and MP2（full） theoretical methods at the 6-311 ＋ ＋ G＊ ＊ , 6-311 ＋ ＋ G（2df,2p） and aug-cc-pVTZ basis sets. As a result, the length of the trigger bond is decreased, the bond dissociation energy （BDE） of the trigger bond is improved and the explosive sensitivity is reduced upon the formation of molecule-cation interaction. The analysis of AIM prove this. Meanwhile, the increment of the trigger bond dissociation energy in comparison with the monomer （ABDE） correlates well with interaction energy.

关 键 词：硝基三唑 分子-离子相互作用 引发键 感度 B3LYP 

分 类 号：TQ560.1[化学工程—炸药化工] O641[理学—物理化学]