摘要
用量子化学中密度泛函理论(DFT)方法,在B3LYP／6-31G*水平下,对多硝基金刚烷系列化合物进行全优化几何构型计算,通过振动分析,求得它们的红外光谱并作归属。基于统计热力学原理,求得它们的热力学性质,探讨了热力学性质与温度和取代硝基数之间的关系。
IR spectra of polynitroadamantenes were obtained by vibrational analysis based on fully optimized molecular geometries and electronic structures obtained at B3LYP/6-31G* level and assigned. Compared the calculating IR spectra with that of experiments known, all the IR obtained in this paper were considered to be reliable. Based on the frequencies scaled by 0. 96 and the principle of statistic thermodynamics, thermodynaminc properties were evaluated. The relationships of thermodynamic functions with temperature and the number of nitro group were discussed, and it was found that the latter shows a good group additivity rule.
出处
《含能材料》
EI
CAS
CSCD
2005年第1期40-44,共5页
Chinese Journal of Energetic Materials
关键词
物理化学
多硝基金刚烷
密度泛函理论
IR谱
热力学性质
physical chemistry
polynitroadmantane
density function theory
IR spectra
thermodynamic property
