Theoretical study on electron transfer in biological systems (Ⅲ)——Intramolecular electron transfer in metal-containing spiro π-electron system  

作　　者：翟宇峰 蒋华良 朱维良 顾健德 陈建忠 陈凯先 嵇汝运 

出　　处：《Science China Chemistry》1999年第1期77-82,共6页中国科学（化学英文版）

摘　　要：Intramolecular electron transfer of metal-containing spiro π-eleclron system was studied by AMI method in the MOPAC-ET program developed by the present group. The results indicated that with the increasing of the outer electric field F, the activation energy of the reaction decreased. When F reaches a certain threshold value, the activation energy barrier becomes zero and the rate of reaction achieves the largest value. The results also indicated that electron transfer matrix elements VAB and reorganization energy λ were not obviously affected by outer electric field while the exothermicity ΔE was directly proportional to it.Intramolecular electron transfer of metal-containing spiro π-electron system was studied by AM1 method in the MOPAC-ET program developed by the present group. The results indicated that with the increasing of the outer electric field F, the activation energy of the reaction decreased. When F reaches a certain threshold value, the activation energy barrier becomes zero and the rate of reaction achieves the largest value. The results also indicated that electron transfer matrix elements V_AB and reorganization energy λ were not obviously affected by outer electric field while the exothermicity ΔE was directly proportional to it.

关 键 词：ELECTRON TRANSFER electric field AM1 method ELECTRON TRANSFER matrix elements. 

分 类 号：Q615[生物学—生物物理学]