| 7—氮吲哚二体激发态双质子转移的量子化学研究 |
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| 引用本文： | 滕启文 封继康. 7—氮吲哚二体激发态双质子转移的量子化学研究[J]. 高等学校化学学报, 1992, 13(4): 498-501 |
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| 作者姓名： | 滕启文 封继康 |
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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 长春，130021，长春，130021，长春，130021，长春，130021 |
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| 摘 要： | 用AMl和INDO/CI方法研究了7-氮吲哚二体激发态双质子转移反应的位能面和机理,异构二体虽存在较强的分子内氢键,但基态时正常二体的能量仍比异构二体低,光照时正常二体可通过激发态质子转移变为异构二体,这是其荧光产生反常Stokes位移的原因。
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| 关 键 词： | 7－氮吲哚二体 质子转移 量子化学 |
Quantum Chemical Study of Excited State Double Proton Transfer of the 7-Azaindole Dimer |
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| TENG Qi-wen,FENG Ji-kang,XU Wen-guo,LI Zhi-ru. Quantum Chemical Study of Excited State Double Proton Transfer of the 7-Azaindole Dimer[J]. Chemical Research In Chinese Universities, 1992, 13(4): 498-501 |
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| Authors: | TENG Qi-wen FENG Ji-kang XU Wen-guo LI Zhi-ru |
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| Abstract: | Using AM1 and INDO/CI methods, the potential energy surface and mechanism of double proton transfer of excited state of 7-azaindole dimer have been studied. In ground state, the energy of normal dimer is lower than that of the tautomer, although the stronger intramolec-. ular hydrogen-bonds exist in the tautomer. Under the condition of photo-emission, the normal dimer can be turned into the tautomer through two proton transfer of excited state, which causes the abnormal stokes shift of the fluorescence. |
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| Keywords: | 7-Azaindole dimer Excited state proton transfer AM1 and INDO/CI methods |
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