Calculation reorganize energy of electron transfer reaction in benzene nitride
文献类型：期刊论文
| 作者 | Mu, TC; Zou, LZ |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2002-10-01 |
| 卷号 | 15期号:5页码:363-366 |
| 关键词 | Reorganization Energy Electron Transfer Benzene Nitride Reaction |
| ISSN号 | 1003-7713 |
| 英文摘要 | This paper presents a new theoretical model for accurately calculating reorganization energy for electron transfer reactions. The process of electron transfer is divided into six steps, and the energy change of every step can be calculated by ab initio. The structure of reactant and transition states in benzene nitride reactions is optimized on the level of CISD/6-31 G using Gaussian 94. The inner-sphere and out-sphere reorganization energy of self-exchange reactions ArH + ArH+ --> ArH+ + ArH, NO2+ + NO2 --> NO2 + NO2+ and NO+ + NO --> NO + NO+ is obtained in terms of the proposed reorganization model. The reorganization energy of cross electron transfer reaction ArH + NO + --> ArH+ + NO and NO2+ + NO --> NO2 + NO+ is also obtained. The comparison of the theoretical values and the experimental values for the reorganization energy indicates that the inner-sphere reorganization energy of reactions in NO2+ + NO2 --> NO2 + NO2+ is larger than that in NO+ + NO --> NO + NO+. While there exists little opportunity of electron transfer steps using NO2+ as an oxidizing agent, it is more possible that NO+ can be used as an oxidizing agent in the reaction of benzene because of the activation energy in proportion to the reorganization energy. |
| 语种 | 英语 |
| WOS记录号 | WOS:000179331600008 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/79081]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Mu, TC |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China 2.China Univ Min & Technol, Dept Chem & Environm Engn, Beijing 100083, Peoples R China |
| 推荐引用方式 GB/T 7714 | Mu, TC,Zou, LZ. Calculation reorganize energy of electron transfer reaction in benzene nitride[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2002,15(5):363-366. |
| APA | Mu, TC,&Zou, LZ.(2002).Calculation reorganize energy of electron transfer reaction in benzene nitride.CHINESE JOURNAL OF CHEMICAL PHYSICS,15(5),363-366. |
| MLA | Mu, TC,et al."Calculation reorganize energy of electron transfer reaction in benzene nitride".CHINESE JOURNAL OF CHEMICAL PHYSICS 15.5(2002):363-366. |
入库方式： OAI收割
来源：化学研究所
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