| 2, 5-二间氮杂氧茚氢醌激发态质子转移反应机理的研究 |
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| 引用本文： | 徐文国,封继康,王永宏,孙家钟.2, 5-二间氮杂氧茚氢醌激发态质子转移反应机理的研究[J].化学学报,1993,51(4):328-333. |
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| 作者姓名： | 徐文国 封继康 王永宏 孙家钟 |
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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，吉林大学理论化学研究所 长春 130023，长春 130023，长春 130023，长春 130021 |
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| 摘 要： | 用AM1+INDO/SDCI方法对2, 5-二间氮杂氧茚氢醌分子内激发态质子转移反应进行了理论研究, 求得了基态和激发态反应的位能面、势垒、过渡态, 并对有关化合物的光谱进行了理论指认, 所有理论计算结果均与实验结果符合较好。在此基础上对反应机理进行了探讨, 认为有利的是单质子转移反应不是双质子转移反应。
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| 关 键 词： | 反应机理 激发态 茚 P 势垒 位能面 微分重叠间忽略近似 氢醌 过渡态 质子转移 |
A study of proton transfer reaction mechanism of bis-2, 5-(2-benzoxazolyl)hydroquinone in excited-state |
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| Abstract: | AM1 and INDO/SDCI calcns. have been performed on a excited-state intramol. proton transfer reaction of bis-2,5-(2-benzoxazolyl)hydroquinone (I). The results of potential energy surface, barrier, and transition state for the title reaction have been obtained. The calculated excited-state spectra yield a consistent interpretation of data from experimental observations. Finally, the reaction mechanism has been suggested, it is shown that only single proton transfer takes place rather than double proton transfer does. |
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| Keywords: | REACTION MECHANISM EXCITED STATE INDENE P POTENTIAL BARRIER POTENTIAL ENERGY SURFACE INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND HYDROQUINONE TRANSITION STATE |
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