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化学学报
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化学学报 ›› 1994, Vol. 52 ›› Issue (1): 1-9.    下一篇

研究论文

2-(2'-羟基-5'-甲基苯基)苯并三氮唑质子转移的光谱和反应机理

封继康;徐文国;黎仲冰;孙家钟   

  1. 吉林大学化学系;吉林大学理论化学研究所
  • 发布日期:1994-01-15

The spectroscopy and mechanism of reaction on proton transfer in 2-(2'-hydroxy-5'-methylphenyl)benzotriazole

FENG JIKANG;XU WENGUO;LI ZHONGBING;SUN JIAZHONG   

  • Published:1994-01-15

PDF

404

被引次数

10

用AM1和INDO/CI方法研究了2-(2'-羟基-5'-甲基苯基)苯并三氮唑的激发态质子转移反应, 求得基态和激发态反应的位能面、势垒和过渡态; 研究了异构体的稳定性、氢键强度及光谱的指认, 计算结果均与实验结果符合。讨论了对光诱导质子转移的机理和应用前景。

关键词: 反应机理, 苯并三唑 P, 势垒, 位能面, 微分重叠间忽略近似, 质子转移反应

With AM1 and INDO/CI methods, a theoretical study of proton transfer reaction for 2-(2'-hydroxy-5'-methylphenyl)benzotriazole in excited state has been made. The potential energy surface and barrier, transition state for the title reaction in ground state and excited state have been obtained. The stabilities of different possible isomers, the strength of hydrogen bond as well as theoretical assignment of spectra have also been investigated. The results are all in good agreement with the experimental observations. Finally, the mechanism and the potential application of the photoinduced proton transfer of the title compound have been discusseed.

Key words: REACTION MECHANISM, BENZOTRIAZOLE P, POTENTIAL BARRIER, POTENTIAL ENERGY SURFACE, INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND

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