螺噻喃化合物开环反应的量子化学研究

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 李伟 LI Wei 1 2 first-author 颜肖慈 YAN Xiao-ci 1 2 李学丰 LI Xue-feng 1 2 刘小虹 LIU Xiao-hong 1 2 曾辉 ZENG Hui 1 2 余林颇 YU Lin-po 1 2 曹光明 CAO Guang-ming 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 ,并比较了螺吡喃与螺噻喃的反应性能 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. 螺噻喃及其衍生物 光谱 AM1方法 活化能 spirothiopyran and its derivatives UV-spectrum AM1 method activation energy O641.12 湖北省经贸委和财政厅资助项目 2002-06-01 2021-04-01 6