稠环类1,2,4,5-四嗪衍生物结构和性能的理论研究

发布时间：2018-05-04 11:10

本文选题：密度泛函理论(DFT) + -四嗪衍生物　；参考：《含能材料》2017年04期

【摘要】：运用密度泛函理论DFT-w B97/6-31+G**方法研究了14种稠环类1,2,4,5-四嗪衍生物的几何结构、前线轨道能量和生成焓(ΔH_f)。在此基础上运用Kamlet-Jacobs方程估算衍生物的爆轰性能;运用统计热力学,计算了标题化合物在200~800 K的热力学性质;比较了1,2,4,5-四嗪衍生物的生成焓和爆轰性能。结果表明,稠环四嗪衍生物爆速(D)和爆压(p)与所含N原子数具有良好的一次线性相关关系,其生成焓为527.49~1122.53 k J·mol~(-1),爆速为5.59~8.65 km·s~(-1);随温度升高,标准摩尔热容(Cp,m)、标准摩尔熵(Sm)和标准摩尔焓(Hm)逐渐增大。化合物T7(C_2N_7H_2)和T72(C_2N_(10)H_2)可以作为高能量密度材料(HEDM)候选物。
[Abstract]:The geometric structure, frontier orbital energy and enthalpy of formation (螖 HfN) of 14 kinds of dense ring derivatives of 1, 2, 4, 4, 5-tetrazine have been studied by using density functional theory (DFT-w B 97 / 6-31 G ~ *). On this basis, the detonation properties of the derivatives were estimated by Kamlet-Jacobs equation, the thermodynamic properties of the title compounds at 20000K were calculated by statistical thermodynamics, and the enthalpy of formation and the detonation properties of the derivatives were compared. The results show that the detonation velocity (D) and the detonation pressure (p) of the polycyclic tetraazine derivatives have a good linear correlation with the number of N atoms contained therein. The enthalpy of formation is 527.49 KJ / mol ~ (-1) ~ (-1), and the detonation velocity is 5.59 ~ 8.65 km / s ~ (-1) ~ (-1), which increases with the increase of temperature. The standard molar heat capacity, standard molar entropy (Sm) and standard molar enthalpy (Hm) increased gradually. Compounds T7C2C2H2S and T72C2Ns can be used as high energy density materials for HEDMs.
【作者单位】：西北大学化工学院;北京故宫博物院文保科技部;
【基金】：国家自然科学基金项目(21673179)资助
【分类号】：TQ560.1;O626

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