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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.
Using the self-programmed AMO method in MOPAC-ET and KT (Koopman’s Theorem) method, we studied the intermolecular electron transfer phenomenon in the dibenzene anion system and calculated the V_ (AB) of the electron donor and acceptor at different distances ) And their correlations. In addition, preliminary studies were conducted on the effects of different intervening genes on the electron transfer between the two benzene rings. It is found that there are significant differences among different intervening genes.