中文摘要：

运用密度泛函理论DFT-wB97/6-31＋G＊＊方法研究了30种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方程估算了衍生物的爆轰性能。分析了标题化合物的键离解能。运用统计热力学,计算了部分标题化合物在200~800 K的热力学性质。比较了1,2,4,5-四嗪衍生物的爆轰性能和热稳定性。结果表明,它们的生成焓为920.46~2610.45 kJ·mol~（-1）,爆速为7.69~9.31 km·s~（-1）。—NO_2和—N=N—不利于增加衍生物的稳定性。随温度升高,标准摩尔热容（c_p）、标准摩尔熵（S_m）和标准摩尔焓（H_m）逐渐增大。化合物i2（3-（5-硝基-1,2,3,4-四唑）-6-硝基-1,2,4,5-四嗪）、ii2（3-（偶氮-5-硝基-1,2,3,4-四唑）-6-硝基-1,2,4,5-四嗪）和iv2（3,6-偶氮-双（5-硝基-1,2,3,4-四唑）-1,2,4,5-四嗪）可以作为高能量密度材料候选物。

英文摘要：

The geometrical structures,front orbit energy and enthalpies of formation（ ΔH_f） of thirty kinds of 1,2,4,5-tetrazine derivatives were studied by using DFT-wB97 /6-31 ＋ G＊＊ method. On this basis,the detonation parameters of the derivatives were estimated by Kamlet-Jacobs equation. The bond dissociation energy of the title compounds was analyzed. The thermodynamic properties of part of the title compounds at different temperatures from 200 K to 800 K were calculated by statistical thermodynamics. The detonation performances and stability of 1,2,4,5-tetrazine derivatives were compared. Results show that their ΔH_f are between 920. 46 and 2610. 45kJ·mol- 1 and the detonation velocities are between 7. 69 and 9. 31 km·s~（- 1）. —NO_2 and —N=N— is not conducive to increase the stability of the derivatives. The values of standard molar heat capacity cp、standard molar entropy Sm and standard molar enthalpy H_m gradually increase with the temperature. i2（ 3-（ 5-Nitro-1,2,3,4-tetrazol）-6-nitro-1,2,4,5-tetrazine）,ii2（ 3-（ azo-5-nitro-1,2,3,4-tetrazol）-6-nitro-1,2,4,5-tetrazine） and iv2（ 3,6-azo-bis（ 5-nitro-1,2,3,4-tetrazol）-1,2,4,5-tetrazine） may be considered as potential candidates for energetic materials.