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

Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (1): 1-9. Next Articles

Original Articles

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

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

Abstract

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

CLC Number:

O641

Cite this article

FENG JIKANG;XU WENGUO;LI ZHONGBING;SUN JIAZHONG. The spectroscopy and mechanism of reaction on proton transfer in 2-(2'-hydroxy-5'-methylphenyl)benzotriazole[J]. Acta Chimica Sinica, 1994, 52(1): 1-9.

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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

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

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