CL-20二氟氨基衍生物结构与性能的DFT研究

DFT Study on the Structure and Properties of Difluoramino Derivatives of CL-20

设计了CL-20的—NF_2衍生物,应用密度泛函理论(DFT)B3LYP/6-31G**方法进行了理论研究。设计等键反应,计算了气态生成焓,进而预测了固态生成焓;应用Politzer校正方法计算了晶体密度(ρ);由K-J方程估算爆热(Q)、爆速(D)和爆压(p),讨论了取代基对生成焓(HOF)、ρ、Q、D和p的影响;由键解离能(BDE)和落锤高度(h50)评价感度,并探讨了可能的热解引发机理。综合考虑爆轰性能与稳定性两方面因素,大多数CL-20的—NF_2衍生物为潜在的高能量密度材料,值得进一步研究。

NFe substitution derivatives of CL-20 were studied using B3LYP/6-31G＊ ＊ method governed by densi- ty functional theory. Gas phase enthalpy of formation （HOF） was calculated and solid phase enthalpy of formation was pre- dicted from isodesmic reactions. Crystal density （p） estimated by Politzer approach, explosion heat （ Q ）, detonation veloc- ity （D） and detonation pressure （p） estimated by K-J Equation and HOF were discussed in view of NF2 substituence. Sensitivity was evaluated using bond dissociation enthalpies （BDEs） and characteristic heights （h50）. Taking both detona- tion performance and sensitivity into consideration, most of the NF2 derivatives of CL-20 are promising candidates for high energy compounds and worthy of forther investigation.