摘要
用AM1方法优化计算了 6个不同取代基的螺吡喃化合物的闭环和开环状态的几何构型 ,获得了这些分子的键长、键角 ,轨道能级等量子化学参数 ,讨论这些参数与紫外、可见光谱性质的关系 。
The geometries which are in state of close and open ring of 6 spiropyran compounds were optimized by means of AM1 method . The quantum chemical parameters such as bond\|length, bond\|angle, and the energy of orbits were obtained. The relation between the parameters and UV spectrum was discussed. The effect of the substituents on the photochromic rate was also compared .
出处
《武汉大学学报（理学版）》
CAS
CSCD
北大核心
2002年第4期389-392,共4页
Journal of Wuhan University:Natural Science Edition
基金
湖北省经贸委和财政厅资助项目
关键词
螺吡喃
光谱
AM1方法
spiropyran
UV\|spectrum
AM1 method
