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

作　　者：封继康[1] 徐文国[1] 黎仲冰 孙家钟[2] 

机构地区：[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130023

出　　处：《化学学报》1994年第1期1-9,共9页Acta Chimica Sinica

基　　金：国家自然科学基金资助的课题

摘　　要：用AMI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.With AM1 and INDO/OI 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 discussed.

关 键 词：羟基 甲基苯基 苯并三氮唑 质子 

分 类 号：O626.43[理学—有机化学]