硝酸酯含能材料中O-N键离解能的计算

Calculation of Bond Dissociation Energies of O-N Bond for Some Nitroester Energetic Materials

利用密度泛函方法B3LYP、B3PW91和B3P86结合6-31G**和6-311G**基组,计算了4个硝酸酯化合物的键离解能,并将其与试验值进行比较。结果表明:B3P86方法结合6-31G**基组可以得到与试验符合较好的键离解能。使用这种方法,计算了其他19个硝酸酯类含能材料的键离解能。进一步将C-NO2键、N-NO2键和O-NO2键的键离解能进行比较,结果发现含有一个C-NO2键或N-NO2键的化合物的键离解能要比含有一个O-NO2键的键离解能大。

The bond dissociation energies(BDE) of the four compounds were calculated by employing the three hybrid density functional methods of B3LYP,B3PW91,B3P86 with 6-31G** and 6-311G** basis sets.The computed BDEs were compared with the available experimental results.It is demonstrated that the B3P86 method with 6-31G** basis set can obtain satisfactory bond dissociation energies,which are in extraordinary agreement with the experimental data.Using the method,the BDEs for other 19 nitroester energetic materials were calculated.Further study was performed by comparing the bond dissociation of the C-NO2,N-NO2 and O-NO2 bond.It is found that the BDEs of the C-NO2 bond and the N-NO2 bond are bigger than the BDE of the O-NO2 bond for the compound having one O-NO2 bond,N-NO2 bond and C-NO2 bond.