螺噻喃化合物开环反应的量子化学研究  

Quantum Chemical Studies on Ring-Opening Reaction of Spirothiopyran and Its Derivatives

作　　者：李伟[1] 颜肖慈[1] 李学丰[1] 刘小虹[1] 曾辉[1] 余林颇[1] 曹光明[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6期659-662,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方法优化了 10个螺噻喃及其衍生物分子闭环和开环状态的几何构型 ,计算了它们由闭环态至开环态的活化能 讨论了不同取代基的前线轨道能量与光谱性质之间的关系 ,根据活化能讨论了不同取代基螺噻喃开环反应的快慢 。The geometries which are in the state of ring opening and ring closure of 10 spirothiopyran compounds were optimized by means of AM1 method,respectively .The activation energies of the molecules from the ring closure to the ring opening were calculated .The relationship between the energy difference of the frontier orbitals of the spirothiopyrans with different substituents andλ max, obs was obtained. The reaction rate of the ring opening for the spirothiopyrans with different substituents was discussed and the reaction rate of the ring opening of the pirothiopyran was compared with the spiopyran.

关 键 词：螺噻喃化合物 开环反应 量子化学计算 AM1方法 电子结构 光谱性质 活化能 

分 类 号：O626.1[理学—有机化学] O641.[理学—化学]