氨基硝基苯并二氧化呋咱结构的密度泛函理论研究

在B3LYP/6 31G 水平下用密度泛函理论(DFT)全优化了氨基硝基苯并二氧化呋咱(CL 18)的分子几何构型,进行了电子结构计算。分析了红外振动频率并以0.96加以校正,通过比较,计算值与实测值符合较好。结果表明,CL 18分子骨架为平面构型。从集居数分析发现氧化呋咱环内的NO键最弱,预示该部位易引发分解和起爆。AM1、MINDO/3、MINDO、MINDO d方法不适于CL 18生成热计算,PM3方法较适用。

Density functional theory study on the structure of aminonitrobenzodifuroxan

Density functional theory(DFT) method has been employed to optimize the molecular geometry of aminonitrobenzodifuroxan at B3LYP/6-31G~(**). Harmonic vibrational analyses have been performed at B3LYP/6-31G~(** )level and scaled by 0.96. The calculated data are in agreement with the experimental data. Calculated results show that the molecular of CL-18 is approximately planar. Results of the overlap population analysis show that the bonds of (N)(O) in benzofuroxan rings are the weakest, which predicts that these positions are susceptible to breaking down and causing explosion. AM1, MINDO/3, MINDO, MINDO-d methods are not suitable for the calculation of heating formation of CL-18, but PM3 method is applicable .