螺吡喃化合物的光谱性能的量子化学研究

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 颜肖慈 YAN Xiao\|ci 1 2 first-author 李伟 LI Wei 1 2 李学丰 LI Xue\|feng 1 2 刘小虹 LIU Xiao\|hong 1 2 罗明道 LUO Ming\|dao 1 2 武汉大学化学与分子科学学院 武汉大学化学与分子科学学院 College of Chemistry and Molecular Sciences,Wuhan University College of Chemistry and Molecular Sciences,Wuhan University 武汉大学化学与分子科学学院,湖北,武汉,430072 武汉大学化学与分子科学学院,湖北,武汉,430072 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 ,比较了不同取代基对变色速率的影响 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 . 螺吡喃 光谱 AM1方法 O641.12 湖北省经贸委和财政厅资助项目 2002-04-01 2021-04-01 4