9-羟基苯并萘酮的结构和激发态质子转移过程

The Structure and Excited State Proton Transfer Process of 9-Hydroxyphenalenone

用INDO系列方法对9-羟基苯并萘酮的结构和激发态质子转移过程进行了理论研究,求得基态和激发态反应的位能面、势垒和过渡态,对反应机理进行了探讨。

Using INDO series methods, the structure and excited state proton transfer process of 9-hydroxyphenalenone have been studied, and the potential energy surfaces of ground state and excited states, barriers, transition states have been gotten. The mechanism of reaction and the possibility of applications have been discussed too.The stable structure of 9-hydroxyphenalenone should be C, structure. The fluorescence spectra correspond S2→S0. From the characters of ground state and excited state barriers, we think it hopeful to use this molecule and its derivatives for molecular electronic devices.