AMI and ab initio studies on the internal reorganization energy of self-exchange electron transfer reactions of several quinone derivatives
文献类型：期刊论文
| 作者 | Ma, SH; Zhang, XD; Xu, H; Zhang, XK; Zhang, QY |
| 刊名 | CHINESE SCIENCE BULLETIN
 |
| 出版日期 | 2001-08-01 |
| 卷号 | 46期号:15页码:1242-1251 |
| 关键词 | Ddq Menaquinone (Mq(n)) Self-exchange Electron Transfer Internal Reorganization Energy Am1 Ab Initio Dft |
| ISSN号 | 1001-6538 |
| 英文摘要 | The semiempirical AMI method, ab initio (HF/3-21G, 6-31G, 6-31G(d), 6-31+G(d)) and DFT (B3LYP/6-31G(d), 6-31+G(d)) methods were used to optimize the geometry of DDQ and its anion radical DDQ-(.) Nelsen's model was used to calculate the internal reorganization energy lambda (i) of self-exchange electron transfer (ET) reactions. The calculated lambda (i) results of DDQ/DDQ-(.) by AM1 and B3LYP/6-31G(d), 6-31+G(d) methods are close to each other and consistent with the reported values; while those from Hartree-Fock methods are too large because of not considering |
| 语种 | 英语 |
| WOS记录号 | WOS:000171106200003 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/77991]  |
| 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, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma, SH,Zhang, XD,Xu, H,et al. AMI and ab initio studies on the internal reorganization energy of self-exchange electron transfer reactions of several quinone derivatives[J]. CHINESE SCIENCE BULLETIN,2001,46(15):1242-1251. |
| APA | Ma, SH,Zhang, XD,Xu, H,Zhang, XK,&Zhang, QY.(2001).AMI and ab initio studies on the internal reorganization energy of self-exchange electron transfer reactions of several quinone derivatives.CHINESE SCIENCE BULLETIN,46(15),1242-1251. |
| MLA | Ma, SH,et al."AMI and ab initio studies on the internal reorganization energy of self-exchange electron transfer reactions of several quinone derivatives".CHINESE SCIENCE BULLETIN 46.15(2001):1242-1251. |
入库方式： OAI收割
来源：化学研究所
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