Molecular orbital study on the internal reorganization energy in intramolecular electron transfer reactions
文献类型：期刊论文
| 作者 | Zhang, XD; Wang, YN; Guo, JX; Zhang, QY |
| 刊名 | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
 |
| 出版日期 | 1999-02-15 |
| 卷号 | 121期号:1页码:1-6 |
| 关键词 | Electron Transfer Reorganization Energy Am1 Sparkle Method |
| ISSN号 | 1010-6030 |
| 英文摘要 | Nelsen's method was extended for the study of the internal reorganization energy, lambda(v), of intramolecular electron transfer (ET) for two donor (D)-spacer (S)-acceptor (A) systems. The semiempirical molecular orbital method AM1 was used in the calculation. The sparkle method was also used to simulate the solvent polarization effect. The meanings of S, A and D are S = cyclohexane, A = 2-naphthalene. For the two donors, D = 4-biphenyl (B) and D = 2-(9,9' dimethyl) fluorene (2F) are for systems BSN and 2FSN, respectively. For the system BSN, the calculated lambda(v) (1.12 eV) is consistent with the experimental result (1.13 eV) very well. The replacement of B by 2F caused a change of lambda(v) (Delta lambda(v) = 0.095 eV). This value, originating from the difference of the low-frequency torsional movement between two donors B and 2F is consistent with the experimental results. (C) 1999 Elsevier Science S.A. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000078877400001 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/75497]  |
| 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 | Zhang, XD,Wang, YN,Guo, JX,et al. Molecular orbital study on the internal reorganization energy in intramolecular electron transfer reactions[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,1999,121(1):1-6. |
| APA | Zhang, XD,Wang, YN,Guo, JX,&Zhang, QY.(1999).Molecular orbital study on the internal reorganization energy in intramolecular electron transfer reactions.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,121(1),1-6. |
| MLA | Zhang, XD,et al."Molecular orbital study on the internal reorganization energy in intramolecular electron transfer reactions".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 121.1(1999):1-6. |
入库方式： OAI收割
来源：化学研究所
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