Theoretical study on electron transfer in biological systems (Ⅲ)——Intramolecular electron transfer in metal-containing spiro π-electron system |
| |
引用本文: | 翟宇峰
,蒋华良
,朱维良
,顾健德
,陈建忠
,陈凯先
,嵇汝运.Theoretical study on electron transfer in biological systems (Ⅲ)——Intramolecular electron transfer in metal-containing spiro π-electron system[J].中国科学B辑(英文版),1999(1). |
| |
作者姓名: | 翟宇峰 蒋华良 朱维良 顾健德 陈建忠 陈凯先 嵇汝运 |
| |
作者单位: | Shanghai Institute of Materia Medica,Chinese Academy of Sciences,Shanghai 200031,China |
| |
摘 要: | 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.
|
本文献已被 CNKI 等数据库收录! |
|