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化学学报
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化学学报 ›› 1998, Vol. 56 ›› Issue (11): 1087-1092. 上一篇    下一篇

研究论文

生物体系中电子转移机理的研究Ⅱ: 分子间电子转移及 电子供、受体间不同基 团的影响

翟宇峰;蒋华良;朱维良;顾健德;陈建忠;陈凯先;嵇汝运   

  1. 中国科学院上海药物研究所.上海(200031)
  • 发布日期:1998-11-15

Theoretical study on the electron transfer in biological systemⅡ: Intermolecular electron transfer and the effects of different

Di Yufeng;Jiang Hualiang;Zhu Weiliang;Gu Jiande;Chen Jianzhong;Chen Kaixian;Ji Ruyun   

  1. Shanghai Inst Mat Med., CAS.Shanghai(200031)
  • Published:1998-11-15

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利用自编程序MOPAC-ET中AM1方法,及KT(Koopman'sTheorem)法,研究了二苯负离子体系的分子间电子转移现象,计算了其电子供、受体在不同距离下的V~A~B及它们之间的相关性,另外,还对两苯环间不同介入基团对电子转移的影响做了初步研究,发现不同的介入基团存在着较大的差异。

关键词: 电子转移反应, 电子矩阵元, AM1方法, KT法, 电子接受体, 供体, 基团

Intermolecular electron transfer between benzene and benzene anion has been studied by AM1 method wing the MOPAC-ET program developed by our group. The electron transfer matrix elemen V~A~B between the donor and acceptor and its relationship with donor- acceptor distance are calculated. In addition to this, the effects of different groups between two benzene rings are also studied. It is found that different groups have signficant effects on the electron transfer.

Key words: ELECTRON TRANSFER REACTION, ELECTRON MATRIX ELEMENT, AM1 METHOD, ELECTRON ACCEPTOR, DONOR, GROUP

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