【作者】 何飘； 张建国； 王昆； 殷昕；

【Author】 He Piao,Zhang Jian-guo Wang Kun,Yin Xin (State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology, Beijing 100081 P.R.China)

【机构】 北京理工大学爆炸科学与技术国家重点实验室；

【摘要】 运用密度泛函理论研究了3-氨基-[1,5-d]四唑并四唑的电子结构性质及其合成反应动力学。在B3LYP/6-311G水平下,对反应涉及所有驻点的几何结构、振动频率、自然键轨道、以及零点能(ZPE)进行了计算。用内禀反应坐标理论(IRC)获得反应的最小能量路径(MEP),并得到反应势能曲线。计算结果表明,3-氨基-[1,5-d]四唑并四唑分子中的双四唑环共轭效应显著,利于化合物机构稳定。理论预估了其生成热及爆速、爆压,研究发现其具有较好爆轰性能。研究结果表明:异构化合成3-氨基-[1,5-d]四唑并四唑反应,叠氮基关环反应能垒适中,叮通过加入溶剂改变极性、电化学等方法来改变反应条件,有望合成目标化合物。更多还原

【Abstract】 The electronic structure and kinetic study of the synthesis of 3-amino-tetrazole[1,5-d]tetrazole have been accomplished by DFT methods.All the molecular structures,frequencies,nature bond orbital sans ZPE have been computed under the level of B3LYP/6-311G.MEP has been obtained by IRC theory,as well as the potential curve of the reaction.What has been concluded is the conjugative effect of the target compounds,which is advantageous for stabilize the structure.The explosive parameters have been also predicted and which indicate its excellent explosive properties.From the kinetic study,synthesis the compound by isomerization can be improved by introducing new solvent or reacting with electron to decrease the energy gap of the reaction.更多还原