基于噁三唑设计潜在高能量密度化合物

Design of Potential High Energy Density Compounds Based on Oxatriazole

以1,2,3,4-噁三唑和1,2,3,5-噁三唑为框架,引入硝基、硝氨基、三硝基甲基等含能基团,设计了A、B两组噁三唑类含能化合物,以三唑设计C组对照组化合物进行对比;采用密度泛函方法B3PW91/6-31G(d,p)基组,优化了化合物的几何结构,计算了化合物的密度、生成焓、氧平衡、爆速、爆压和感度等相关性能参数。计算结果表明,噁三唑类化合物的爆轰性能优良,密度、爆速、爆压等均超过三唑类含能化合物,有6种化合物的密度在1.90g/cm^(3)以上,爆速在9.0km/s以上,爆压在40GPa以上;基团—CNF_(2)(NO_(2))_(2)、—CF(NO_(2))_(2)、—C(NO_(2))_(3)对密度、爆速和爆压贡献大,以噁三唑为框架加以—CNF_(2)(NO_(2))_(2)、—CF(NO_(2))_(2)、—C(NO_(2))_(3)构建的化合物均达到了高能量密度化合物的要求,有望成为性能优良的高能量密度化合物。

By using 1,2,3,4-oxatriazole and 1,2,3,5-oxatriazole as skeleton,nitro group,nitroamino group and trinitromethyl group as energetic moiety,oxatriazole energetic compounds A and B were designed.The control group compounds C based on triazole group were designed and compared.The geometric structure of these compounds were optimized by using density functional theory at B3PW91/6-31G(d,p)level.The performance parameters such as density,enthalpy of formation,oxygen balance,detonation velocity,detonation pressure and sensitivity were also calculated.Results show that the oxatriazole compounds exhibit excellent detonation performance.The density,detonation velocity and detonation pressure are higher than those of triazole energetic compounds,and the density,detonation velocity and detonation pressure of six compounds are more than 1.90g/cm^(3),9.0km/s and 40GPa,respectively.The introduction of—CNF_(2)(NO_(2))_(2),—CF(NO_(2))_(2) and—C(NO_(2))_(3) groups contribute greatly to the density,detonation velocity and detonation pressure,hence all the compounds constructed with—CNF_(2)(NO_(2))_(2),—CF(NO_(2))2 and—C(NO_(2))_(3) within oxatrazole skeleton meet the requirements of high energy density compounds.The designed oxatriazole energetic compound are expected to be high energy density compounds with excellent properties.