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在B3LYP/aug-cc-pvDZ理论水平上研究了CN,NO2,NH2,N3,N2H,NHNH2,N4H和N4H3含氮取代基取代1,2,4,5-四嗪环上的两个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.生成热的研究显示取代基化合物的生成热越大,取代1,2,4,5-四嗪中的氢原子后生成衍生物的生成热也越大;CN,N3和N4H取代的1,2,4,5-四嗪衍生物的单位原子生成热在83.1～95.2 kJ,比文献报道的三叠氮基—均三嗪的(70.2 kJ)更高;N4H,N3,N4H3,N2H和CN取代的1,2,4,5-四嗪衍生物,生成热在904.9～1496.6 kJ·mol-1,但N4H和N4H3取代的衍生物分解能较小,稳定性较差.
At B3LYP / aug-cc-pvDZ theoretical level, two hydrogen atoms of 1,2,4,5-tetrazine ring were substituted by nitrogenous substituents of CN, NO2, NH2, N3, N2H, NHNH2, N4H and N4H3 Their derivatives were predicted and their molecular configurations, energies and energies were predicted.The results of the study on the decomposition energies of the derivatives showed that the decomposition of CN-substituted derivatives was higher than that of the non-substituted ones, Decreased.The heat of formation shows that the greater the heat of formation of the substituent compound, the greater the heat of formation to generate the derivative after replacing the hydrogen atom in 1,2,4,5-tetrazine; the substitution of CN, N3 and N4H for 1 , And the heat of unit production of 2,4,5-tetrazine derivatives is higher at 83.1-95.2 kJ than that of triazido-s-triazine (70.2 kJ) reported in the literature. N4H, N3, N4H3, N2H and CN substituted 1,2,4,5-tetrazine derivatives generated heat at 904.9 ~ 1496.6 kJ · mol-1, but N4H and N4H3-substituted derivatives showed less decomposition and poor stability.