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采用密度泛函理论(DFT)方法在B3LYP/aug-cc-pvDZ理论水平上研究了CN,NO2,NH2,N3,N2H,NHNH2,N4H和N4H3等含氮取代基取代五嗪环上的氢原子生成的衍生物,预测了它们的分子构型、分解能及含能性质.对衍生物分解能的研究结果表明,CN和NH2取代的衍生物的分解能比未取代时更高,而其余基团的取代使分解能降低;取代基化合物的生成热越大,取代五嗪中的氢原子后生成衍生物的生成热也越大.N4H3,NO2,H,N2H,N4H,N3和CN取代的五嗪衍生物的单位原子生成热为72.6～108.9kJ,比文献报道的三叠氮基-均三嗪的(70.2kJ)更高.对于CN,N2H,N4H3,N3和N4H取代的衍生物,其生成热为871.4～1159.3kJ?mol-1,但N4H和N4H3的分解能较小,稳定性较差.因此,N3,N2H和CN取代的衍生物可能成为高能量、低感度的含能材料.
The density functional theory (DFT) method was used to study the substitution of nitrogen atoms such as CN, NO2, NH2, N3, N2H, NHNH2, N4H and N4H3 on the B3LYP / aug-cc- The resulting derivatives predicted their molecular configuration, decomposition energy and energy properties.The results of the study on the decomposition energies of the derivatives showed that the decomposition of CN and NH2-substituted derivatives was higher than that of the non-substituted ones, while the substitution of the remaining groups So that the decomposition can be reduced; the greater the heat of formation of the substituent compound, the greater the heat of formation of the derivative to replace the hydrogen atom in the pentazine. The pentazine derivatives substituted with N4H3, NO2, H, N2H, N4H, N3 and CN Had a higher atomic heat of generation from 72.6 to 108.9 kJ, which was higher than that of triazido-s-triazine (70.2 kJ) reported in the literature.For CN, N2H, N4H3, N3 and N4H substituted derivatives, the heat of formation was 871.4 ~ 1159.3kJ? Mol-1, but the dissociation energy of N4H and N4H3 is small and their stability is poor. Therefore, N3, N2H and CN substituted derivatives may become high-energy, low-sensitivity energetic materials.