摘要
用MNDO和INDO/S方法,研究了3-羟基-1,4-吡喃酮分子内激发态质子转移反应基态和激发态的位能面,求得了相应的能垒和荧光移位,在此基础上对光化学反应机理进行了一定的探讨。
Using MNDO and INDO/S methods, the potential energy surface of intramolecular excitedstate proton transfer of 3-hydroxy-1,4-pyrone was studied, obtaining corresponding energy barrier △E_1,△E_2 and fluorescence shift. On the basis of abort facts the mechanism of photoreaction is discussed.
出处
《吉林大学自然科学学报》
CSCD
1989年第4期85-88,共4页
Acta Scientiarum Naturalium Universitatis Jilinensis
关键词
吡喃酮
位能面
激发态
质子转移
potential energy surface, excited state, proton transfer.
