摘要
在B3LYP/6-31G**水平下,对四种四面体烷硝基衍生物进行理论研究.基于全优化构型,计算其红外光谱(IR)、热力学性质;通过设计合理等键反应计算其气相生成热(HOF);运用Kamlet-Jacobs方程估算其爆速(D)和爆压(p);通过计算和比较各化合物的两种可能引发键(C—C和C—N)离解能(EC—C和EC—N),确认该系列化合物的热解引发键和热稳定性.讨论了各性能参数与其结构参数的关系.兼顾高能量密度化合物(HEDC)的能量性质和稳定性要求,最终认为该系列化合物不可作为潜在HEDC.
Density functional theory has been employed to study the structures and properties of polynitrotetrahedranes at the B3LYP/6-31G＊＊ level. Based on the fully optimized structures, their infrared spectra and thermodynamic properties were calculated. By designing isodesmic reactions, their gas heats of formation were evaluated. Their detonation properties （detonation velocity D and detonation pressure p） were obtained from the Kamlet-Jacobs equations. Their trigger bond and thermal stability were confirmed by comparing the bond dissociation energies of C--C （EC-C） and C--N （EC-N）. The relationship between the structures and properties of these compounds was discussed. Considering the criterion as a high energy density compound （HEDC）, no polynitrotetrahedrane was finally recommended as a potential HEDC.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2008年第20期2219-2226,共8页
Acta Chimica Sinica
基金
盐城师范学院博士科研经费资助项目
关键词
多硝基四面体烷
密度泛函理论
等键反应
爆轰性能
热解机理
polynitrotetrahedrane
density functional theory
isodesmic reaction
detonation property
pyrolysis mechanism
