高等学校化学学报

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (4): 527.

• 研究论文 • 上一篇    下一篇

水杨酸激发态质子转移反应及其溶剂效应的理论研究

封继康1, 滕启文1, 徐文国1, 李志儒1, 孙家鍾2   

  1. 1. 吉林大学化学系, 长春 130023;
    2. 吉林大学理论化学研究所, 长春
  • 收稿日期:1992-03-08 修回日期:1992-12-18 出版日期:1993-04-24 发布日期:1993-04-24
  • 通讯作者: 封继康
  • 基金资助:

    国家自然科学基金

A Theoretical Study of Excited-State Proton Transfer Reaction of Salicylic Acid and Its Solvent Effect

FENG Ji-Kang1, TENG Qi-Wen1, XU Wen-Guo1, LI Zhi-Ru1, SUN Chia-Chung2   

  1. 1. Department of Chemistry, Jilin University, Changgchm, 130023;
    2. Institute of Thevretical Chemistry, Jilin University, Changchun
  • Received:1992-03-08 Revised:1992-12-18 Online:1993-04-24 Published:1993-04-24

PDF (PC)

被引次数

3

摘要： 用AM1和INDO/CI方法对水杨酸的激发态质子转移反应进行了理论研究,求得反应的位能曲线、势垒和过渡态,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。对光化学反应机理和应用前景进行了讨论,最后以乙醚作为氢键溶剂的例子研究了影响水杨酸激发态质子转移反应的溶剂效应。

关键词: 水杨酸, 激发态质子转移反应, 溶剂效应

Abstract: With AM1 and INDO/CImethods, a theoretical study of proton transfer reaction for salicylic acid in excited state has been completed.The potential energy curve, barrier, transition state have been obtained.The absorption and fluorescence spectra of related compounds are assigned theoretically.All calculated results are in agreement with experiments.Then the mechanism of photochemical reaction and the possibility of applications are discussed.Finally, the effect of solvent, taking diethyl ether as the example of hydrogen-bonding solvent on the excited-state proton transfer reaction of salicylic acid has been investigated.

Key words: Salicylic acid, Excited-state proton transfer reaction, Solvent effect

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