物理化学学报 >> 1993, Vol. 9 >> Issue (03): 331-335.doi: 10.3866/PKU.WHXB19930310

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给受体型化合物电氧化还原的电子结构

郭纯孝; 姜月顺; 张东   

  1. 吉林大学化学系，长春 130023
  • 收稿日期:1991-11-09 修回日期:1992-04-20 发布日期:1993-06-15
  • 通讯作者: 郭纯孝

The Electronic Structures of Redox Behavours of Electron Donor-Acceptor Compounds

Guo Chun-Xiao; Jiang Yue-Shun; Zhang Dong   

  1. Department of Chemistry Jilin University, Changchun 130023
  • Received:1991-11-09 Revised:1992-04-20 Published:1993-06-15
  • Contact: Guo Chun-Xiao

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摘要： 用MNDO方法研究了氰基乙烯基苯胺衍生物的电氧化还原行为, 以及给受体的前线轨道作用. 它们的共同氧化峰是给体氨基氮原子失去一个电子, 共同的还原峰是受体乙烯基反键轨道得到一个电子. 甲基的空间效应使DCEDMA形成准可逆的单电子过程. 稳定的叔自由基使TCEA~(-·)得到一个电子但又可失去.

关键词: MNDO, 给体-受体化合物, 循环伏安, 氰基乙烯基苯胺衍生物

Abstract: The electronic structures and redox behavours of the electron donor-acceptor compounds, cyanoethenyl aniline derivatives are investigated by MNDO method in this paper. The frontier orbitals of the compounds result from the interaction between the donor frontier orbital and that of the acceptor. The common oxidizing peaks of these compounds are due to the losing of an electron in N atom of the donor-amino, and the common reducing peaks are brought about by the obtaining of an electron at antibonding orbital of the acceptor-ethenyl. The space effect of the two CH_3 group makes DCEDMA forming a quasi-reversible single electron process. An intermediate stable tert-radical TCEA~(-·) may constitute its redox process.

Key words: MNDO, Donor-acceptor compound, Cyclic voltammogram, Cyanoethenyl aniline derivatives