螺吡喃化合物的光谱性能的量子化学研究  

Quantum Chemical Studies on Spectrum Property of Spiropyran and Its Derivatives

作　　者：颜肖慈[1] 李伟[1] 李学丰[1] 刘小虹[1] 罗明道[1] 

机构地区：[1]武汉大学化学与分子科学学院,湖北武汉430072

出　　处：《武汉大学学报（理学版）》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

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 .

关 键 词：螺吡喃 光谱 AM1方法 

分 类 号：O641.12[理学—物理化学]