摘要
本文采用量子化学AM1半经验的方法对卤代环氧酮化合物进行了优化计算。并比较了在环的相同位置,氢原子同时被两个氯原子取代、两个溴原子取代、分别被氯和溴原子取代三种情况下同分异构体的分子结构、分子能量、电荷密度和分子前线轨道能级,给出了各分子的相对反应活性和相对稳定性。结果表明,标题物为反式的椅式几何构型。本文研究有助于环氧有机化物的结构、性能研究,并为在实验室获得该高能密度材料化合物提供理论指导。
The geometries of epoxy ketone halids as high energy density material （HEDM） have been optimized with quantum chemistry semi -empirical AM1 method in this paper. The result shows that the structure of the titled compound is anti - form chair configuration. The molecular structure, energy, charge density and the eigenvalues of frontier orbital of the isomers for the same position hydrogen of epoxy ketone substituted by two chlorines, two bromines as well as one chlorine and bromine respectively were compared. The relative reaction activity and relative stability also were given. The calculation helps to study the structures and properties of epoxy organic compounds, and also will be beneficial to develop further the HEDM and its application.
出处
《楚雄师范学院学报》
2006年第6期34-39,41,共7页
Journal of Chuxiong Normal University
关键词
高能密度材料
卤代环氧酮
几何构型
AM1
high energy density material （HEDM）
epoxy ketone halids
geometries
AM1
