高氮化合物C_2N_(14)的理论研究与性能预估  

Theoretical Study and Performance Prediction of High-Nitrogen Compound C_2N_(14)

作　　者：肖啸[1] 毕福强[1] 苏海鹏[1] 刘庆[1] 纪晓唐[1] 许诚[1] 葛忠学[1] 

机构地区：[1]西安近代化学研究所,陕西西安710065

出　　处：《化学推进剂与高分子材料》2013年第4期70-75,82,共7页Chemical Propellants & Polymeric Materials

基　　金：国家"973"计划(No.613740102)

摘　　要：采用密度泛函理论(DFT)中的B3LYP方法在6–31G(d,p)基组水平下对高氮含能化合物C2N14的4种同分异构体(C2N14–1、C2N14–2、C2N14–3和C2N14–4)进行了全构型优化,并在相同基组水平上对4种同分异构体进行了振动频率分析。预估了4种同分异构体的前线轨道能级差、理论密度、生成焓、理论爆速和爆压。结果表明,C2N14–1、C2N14–2、C2N14–3、C2N14–4的分子轨道能级差分别为359.929 8、434.467 8、553.192 8和553.195 9 kJ/mol,理论密度分别为1.682、1.809、1.742和1.743 g/cm3,生成焓分别为1 521.634、1 435.436、1 404.280和1 404.27 kJ/mol,理论爆速(爆压)分别为8 405 m/s(30.63 GPa)、8 725 m/s(34.52 GPa)、8 454 m/s(31.68 GPa)和8 456 m/s(31.70 GPa)。The all-configurati0n optimization on four isomers （C2N14-1, C2N14-2, CzNI4-3 and C2N14-4） of high- nitrogen energetic compound C2N14 was carried out by using B3LYP method in density functional theory （DFT） at 6-31G （d,p） ground level, and the vibration frequencies of four isomers were analyzed at the same ground level. The frontier orbital energy difference, theoretical density, enthalpy of formation, theoretical detonation velocity and detonation pressure of four isomers were evaluated. The results show that the molecular orbital energy difference of C2N14-1, C2N14-2, C2NI4-3 and C2NI4-4 is 359.929 8, 434.467 8, 553.192 8 and 553.195 9 kJ/mol respectively, the theoretical densities are 1.682, 1.809, 1.742 and 1.743 g/cm3 respectively, enthalpies of formation are 1 521.634, 1 435.436, I 404.280 and 1 404,27 kJ/mol respectively, theoretical detonation velocities （detonation pressures） are 8 405 m/ s（30.63 GPa）, 8 725 m/s（34.52 GPa）, 8 454 m/s（31.68 GPa） and 8 456 m/s（31.70 GPa）.

关 键 词：量子化学 四叠氮异氰 密度泛函理论 含能材料 理论性能 

分 类 号：TJ536[兵器科学与技术—军事化学与烟火技术]