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  

Theoretical Study on the Electron Transfer in Biological SystemⅡ. Intermolecular Electron Tansfer and the Effects of Different

作　　者：翟宇峰[1] 蒋华良[1] 朱维良 顾健德 陈建忠 陈凯先[1] 嵇汝运[1] 

机构地区：[1]中国科学院上海药物研究所,上海200031

出　　处：《化学学报》1998年第11期1087-1092,共6页Acta Chimica Sinica

摘　　要：利用自编程序MOPAC-ET中AM1方法,及KT(Koopman＇s Theorem)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_(AB)及它们之间的相关性,另外,还对两苯环间不同介入基因对电子转移的影响做了初步研究,发现不同的介入基因存在着较大的差异.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 VAB 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.

关 键 词：空间 电子转移机理 生物体系 KT法 AMI法 分子间 

分 类 号：O621.13[理学—有机化学]