Acta Chimica Sinica ›› 1993, Vol. 51 ›› Issue (4): 328-333. Previous Articles     Next Articles

Original Articles

2, 5-二间氮杂氧茚氢醌激发态质子转移反应机理的研究

徐文国;封继康;王永宏;孙家钟   

  1. 吉林大学化学系;吉林大学理论化学研究所
  • 出版日期:1993-04-15 发布日期:1993-04-15

A study of proton transfer reaction mechanism of bis-2, 5-(2-benzoxazolyl)hydroquinone in excited-state

XU WENGUO;FENG JIKANG;WANG YONGHONG;SUN JIAZHONG   

  • Online:1993-04-15 Published:1993-04-15

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.

Key words: 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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