3，3，7，7-四(三氟甲基)-2，4，6，8-四氮杂双环［3．3．0］辛烷及其多硝基取代物结构与性能的理论研究  

Theoretical Study on Structures and Properties of 3,3,7,7-Tetrakis(trifluoromethyl)-2,4,6,8-tetraazabicyclo[3.3.0]octane and Its Polynitro Derivatives

作　　者：刘英哲[1] 陆婷婷[1] 康莹[1] 来蔚鹏[1] 尉涛[1] 葛忠学[1] 

机构地区：[1]西安近代化学研究所,陕西 西安710065

出　　处：《火炸药学报》2015年第3期27-31,共5页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金资助(21403162)

摘　　要：采用密度泛函理论，在 B3LYP／6-31＋G（d）理论水平下，研究了3，3，7，7-四（三氟甲基）-2，4，6，8-四氮杂双环[3．3．0]辛烷及其多硝基取代物的结构和性能；在简谐振动分析的基础上，求解了该类化合物的振动频率、红外光谱及273～1000 K 内的热力学性质；采用 Monte-Carlo 随机算法预估了其密度；借助 Kamlet-Jacobs 公式预估了其爆热、爆速和爆压。结果表明，构型、密度及振动频率的计算值与实验值符合较好，其中2，4，6-三硝基取代物与2，4，6，8-四硝基取代物的爆速预估值分别为9．14、9．67 km／s，爆压预估值分别为40．91、46．69 GPa，满足了高能量密度化合物的标准。The structures and properties of 3,3,7,7-tetrakis（trifluoromethyl）-2,4,6,8-tetraazabicyclo[3.3.0]octane and its polynitro derivatives were investigated by density functional theory at the B3LYP/6-31 ＋G（d）theoretical level.On the basis of the harmonic vibration analysis,the vibrational frequencies,IR spectra,and thermodynamics properties ranging from 273 to 1 000 K of this class of compounds were solved.Their densities were predicted by Monte-Carlo stochastic algorithm.The heat of detonation,detonation velocity and detonation pressure were predicted by Kamlet-Jacobs formula.The results show that the calculated geometries,densities and vibrational frequencies are in good consistent with the experimental data.Among them,the predicted detonation velocity of 2, 4,6-trinitro-substitution derivatives and 2,4,6,8-tetranitro-substitution derivatives are 9.14 and 9.67 km/s,and detonation pressure are 40.91 and 46.69 MPa,respectively,which meets the standard of high-energy-density compound.

关 键 词：物理化学 3 3 7 7-四(三氟甲基)-2 4 6 8-四氮杂双环3.3.0辛烷 高能量密度化合物 密度泛函理论 爆轰性能 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O622.6[理学—有机化学]