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

摘要

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.%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。