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用B3LYP法,在6-31G(d,p)基组水平上计算4,6-双-(5-氨基-3-硝基-1,2,4-三唑-1-基)-5-硝基嘧啶(DANTNP)的性能,得其稳定的几何构型和键级;在振动分析的基础上求得体系的振动频率、IR谱及不同温度的热力学性质及温度对热力学性能影响的关系式。用UHF-PM3法探讨其热解机理,求得热解反应时的过渡态和活化能,发现热解始于N-H键断裂时。
The 4,6-bis- (5-amino-3-nitro-1,2,4-triazol-1-yl) -5- Nitro-pyrimidine (DANTNP) was prepared and its stable geometry and bond order were obtained. Based on the vibration analysis, the relationship between the vibrational frequency, IR spectrum and the thermodynamic properties at different temperatures and the influence of temperature on the thermodynamic properties . The pyrolysis mechanism was explored by UHF-PM3 method, and the transition state and activation energy of the pyrolysis reaction were obtained. It was found that pyrolysis began when the N-H bond was broken.