| 2-(2′-羟基苯基)间氮杂硫茚激发态质子转移反应的理论研究 |
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| 引用本文： | 封继康,王晶,徐文国,李志儒.2-(2′-羟基苯基)间氮杂硫茚激发态质子转移反应的理论研究[J].有机化学,1991(6). |
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| 作者姓名： | 封继康 王晶 徐文国 李志儒 |
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| 作者单位： | 吉林大学化学系，吉林大学化学系，吉林大学化学系，吉林大学化学系 吉林，长春，130023，吉林，长春，130023，吉林，长春，130023，吉林，长春，130023 |
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| 摘 要： | 人们早就认识到质子转移互变异构反应的存在。近年来,发现的激发态分子内质子转移反应更引入注目,因为它有重大的应用前景,如
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| 关 键 词： | 2-(2′-羟基苯基)间氮杂硫茚 激发态质子转移反应 组态相互作用 |
A Theoretical Study of Proton Transfer Reaction of 2-(2'-Hydroxyphenyl)-benzothiazole in Excited-state |
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| FENG Ji-Kang WANG Jing XU Weng-Guo LI Zhi-Ru.A Theoretical Study of Proton Transfer Reaction of 2-(2'-Hydroxyphenyl)-benzothiazole in Excited-state[J].Chinese Journal of Organic Chemistry,1991(6). |
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| Authors: | FENG Ji-Kang WANG Jing XU Weng-Guo LI Zhi-Ru |
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| Abstract: | With MNDO and INDO/CI methods,a tbeoretical study of proton transfer reactionfor 2-(2-hydroxyphenyl) benzothiazole in excited-state has been completed.The results ofpotential energy surface and barrier,transition state for the title reacticn have been obtained.The spectra of related compounds are assigned theoretically.All calculated results are in goodAgreement with experimental observations.Finally,the mechanism and the potential applica-tion of the photoinduced proton transfer of the title compound have been suggested. |
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| Keywords: | 2-(2'-hydroxyphenyl) benzothiazole excited-state proton transfer reaction configuration interaction |
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