4，6-双-(5-氨基-3-硝基-1，2，4-三唑-1-基)-5-硝基嘧啶(DANTNP)性能的量子化学研究  

Study of the properties of 4,6-bis(5-amino-3-nitro-1,2,4-triazol -1-yl)-5-nitro-pyrimidine(DANTNP)by quantum chemistry

作　　者：王伯周[1] 来蔚鹏[1] 廉鹏[1] 葛忠学[1] 张志忠[1] 薛永强[2] 

机构地区：[1]西安近代化学研究所,陕西西安710065 [2]太原理工大学化工学院,山西太原030024

出　　处：《计算机与应用化学》2008年第1期35-38,共4页Computers and Applied Chemistry

基　　金：火炸药“十一五”预研基金(40406020302)

摘　　要：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 properties of 4,6- bis （ 5-amino-3-nitro-1,2,4-triazol-1 -yl） -5-nitropyrimidine （DANTNP） were calculated by B3LYP method on 6-31G（d,p） basis set. The steady geometric configuration and bond order were obtained. The vibrational frequencies, the IR spectra and the thermodynamics properties in different temperatures of the system were obtained on the basis of vibrational analysis, the relations of the effects of temperatures on thermodynamics properties were also obtained. Pyrolysis mechanism was investigated using UHF-PM3 method, getting the transition state and activation energy, and finding that the rupture of N-H bond is preferential.

关 键 词：DANTNP 几何构型 键级 IR谱 热力学性质 热解机理 

分 类 号：O641[理学—物理化学] O642[理学—化学]