环三甲撑三硝胺(RDX)结构和性质的DFT研究

DFT Studies on the Structure and Property of Hexahydro-1,3,5-trinitro-1,3,5-triazine

环三甲撑三硝胺(RDX)是综合性能好、使用极广的高能炸药。本文用密度泛函理论(DFT)B3LYP方法,取6-31G*基组,求得其分子几何构型、电子结构、IR谱和热力学性质。全优化几何构型和电子结构均具有C3V对称性。在相邻原子之间以NNO2键的Mulliken集居数最小,表明其间电子分布较少,预示其为热解和起爆的引发键。IR谱与实验结果良好相符。计算所得298-1200K的热力学性质,对进一步深入研究RDX的反应和性质有助。

RDX is a high energy explosive used widely with better comprehensive properties. The molecular geometry, electronic structures, IR spectra and thermodynamic properties were calculated by using Density Functional Theory (DFT) B3LYP method at 6-31G* level. Both the fully optimized geometric parameters and the net electric charges on atoms have C-3v Symmetry. The N-NO2 population value is the smallest among the bonding atoms. The fact indicates that there are less electronics between them and predicts that this bond is an initial bond for pyrolysis and explosive. The IR spectra are in good agreement with the corresponding experimental data. The calculated thermodynamic properties between 298tilde1200 K are helpful to the further study on the reaction and properties for RDX.