高等学校化学学报

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (6): 783.

• 论文 • 上一篇    下一篇

2-(2′-羟基苯基)间氮杂氧茚的旋转异构和质子转移反应

刘天华, 封继康, 张晓枫, 李志儒   

  1. 吉林大学化学系, 长春, 130021
  • 收稿日期:1989-06-01 出版日期:1991-06-24 发布日期:1991-06-24
  • 通讯作者: 封继康
  • 基金资助:

    国家自然科学基金

The Rotational Tautomerization and Proton-transfer Reaction of 2-(2'-Hydroxyphenyl)-benzoxazole

Liu Tian-hua, Feng Ji-kang, Zhang Xiao-feng, Li Zhi-ru   

  1. Department of Chemistry, Jilin University, Changchun, 130021
  • Received:1989-06-01 Online:1991-06-24 Published:1991-06-24

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摘要： 用INDO系列方法对2-(2′-羟基苯基)间氮杂氧茚的旋转异构和质子转移反应进行研究,求得基态和激发态反应的位能面、势垒、过渡态,对有关化合物的吸收和荧光光谱进行了理论指认。计算与实验结果符合较好,并对光化学反应机理和应用前景进行了讨论。

关键词: 2-(2&prime, -羟基苯基)间氮杂氧茚, 激发态质子转移反应, 旋转异构

Abstract: Using INDO series methods, a theoretical study of rotational tautomerization and protontransfer reaction of 2-(2'-hydroxyphenyl)-benzoxazole have been done. The potential energy surface, barrier, transition state have been obtained, and we assign the absorption and fluorescence spectra of related compounds theoretically. All calculated results are in good agreement with experiments. Then the mechanism of photo-chemical reaction and the possibility of applications are discussed.

Key words: 2-(2-Hydroxyphenyl)-benzoxazole, Proton-transfer reaction, Rotational tautomerization

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