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

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.