| 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 |
| |
| 引用本文： | 封继康,徐文国,黎仲冰,孙家钟.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[J].化学学报,1994,52(1):1-9. |
| |
| 作者姓名： | 封继康 徐文国 黎仲冰 孙家钟 |
| |
| 作者单位： | 吉林大学化学系;吉林大学理论化学研究所 |
| |
| 摘 要： | 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 |
The spectroscopy and mechanism of reaction on proton transfer in 2-(2'-hydroxy-5'-methylphenyl)benzotriazole |
| |
| 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. |
| |
| Authors: | FENG JIKANG XU WENGUO LI ZHONGBING SUN JIAZHONG |
| |
| 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. |
| |
| Keywords: | REACTION MECHANISM BENZOTRIAZOLE P POTENTIAL BARRIER POTENTIAL ENERGY SURFACE INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《化学学报》浏览原始摘要信息 |
| 点击此处可从《化学学报》下载免费的PDF全文 |
