高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (4): 494.

• 论文 • 上一篇    下一篇

9-羟基苯并萘酮的结构和激发态质子转移过程

封继康, 刘天华, 李志儒   

  1. 吉林大学化学系, 130021
  • 收稿日期:1989-05-09 出版日期:1991-04-24 发布日期:1991-04-24
  • 通讯作者: 封继康
  • 基金资助:

    国家自然科学基金

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

Feng Ji-kang, Liu Tian-hua, Li Zhi-ru   

  1. Department of Chemistry, Jilin University, Changchun, 130021
  • Received:1989-05-09 Online:1991-04-24 Published:1991-04-24

摘要: 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。

关键词: 9-羟基苯并萘酮, 激发态质子转移, 位能面

Abstract: 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 C8, structure. The fluorescence spectra correspond S2→S0From the characters of ground state and excited state barriers, we think it hopeful to use this molecule and its derivatives for molecular electronic devices.

Key words: 9-Hydroxyphenalenone, Excited state proton transfer, Potential energy surface

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