The inner-sphere electron transfer from benzenitrile anion radical to carbon dioxide
文献类型：期刊论文
| 作者 | Guo, JX; Wang, YN; Zhang, QY |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 1998-03-01 |
| 卷号 | 14期号:3页码:193-197 |
| 关键词 | Inner-sphere Electron Transfer Am1 Ab Initio Method |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB19980301 |
| 英文摘要 | The process of electron transfer (ET) from benzenitrile radical anion to carbon dioxide is studied by the quantum chemical semiempirical AML and ab initio methods on 3-21G and parlization 6-21G* levels. The results showed that the donor-to-acceptor distance in the precursor is 0.2728 nm for AM1, 0.2479 nm for UHF/3-21G and 0.2769 nm for UHF/6-31G*. In such a short distance, the; HOMO in donor and LUMO in acceptor will approach and overlap considerably, which correspondes to a nonnegligible interaction between the donor and the acceptor. It showed that this ET reaction is not a simple out-sphere but rather an inner-sphere process; the violation of Marcus theory for this reaction can therefore be explained reasonabley. The binding energy of the precursor is calculated to be 0.19 eV for AM1 and 0.26 eV for ab initio 6-31G* level. |
| 语种 | 英语 |
| WOS记录号 | WOS:000074858500001 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/74599]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhang, QY |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guo, JX,Wang, YN,Zhang, QY. The inner-sphere electron transfer from benzenitrile anion radical to carbon dioxide[J]. ACTA PHYSICO-CHIMICA SINICA,1998,14(3):193-197. |
| APA | Guo, JX,Wang, YN,&Zhang, QY.(1998).The inner-sphere electron transfer from benzenitrile anion radical to carbon dioxide.ACTA PHYSICO-CHIMICA SINICA,14(3),193-197. |
| MLA | Guo, JX,et al."The inner-sphere electron transfer from benzenitrile anion radical to carbon dioxide".ACTA PHYSICO-CHIMICA SINICA 14.3(1998):193-197. |
入库方式： OAI收割
来源：化学研究所
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