| 氧负离子自由基与乙烯反应机理的计算研究 |
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| 引用本文： | 于锋,赵英国,王勇,周晓国,刘世林.氧负离子自由基与乙烯反应机理的计算研究[J].化学学报,2007,65(10):899-905. |
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| 作者姓名： | 于锋 赵英国 王勇 周晓国 刘世林 |
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| 作者单位： | (1中国科学技术大学化学物理系 合肥微尺度物质科学国家实验室(筹) 合肥 230026)(2安庆师范学院化学系 安庆 246011) |
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| 基金项目： | 国家自然科学基金(Nos.20533070,20603033)，安徽省自然科学基金(No.070415214)资助项目. |
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| 摘 要： | 在G3MP2B3理论水平下研究了氧负离子自由基(O－)与乙烯(C2H4)的反应机理. 计算结果表明, O－与C2H4经碰撞快速复合形成离子诱导偶极络合物中间体, 然后经历异构化、解离生成各种产物, 分别对应分子离子异构解离与复合电子剥离反应通道. 通过比较各个反应途径上势垒的相对高度, 发现主要产物通道为复合电子剥离通道, 相应的中性产物主要为c-C2H4O; 而分子离子解离通道的通道分支比较小, 其中生成水反应通道相应的阴离子产物主要是CH2＝C－. 当前的计算证实了以往实验观察的结论.
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| 关 键 词： | 氧负离子自由基 乙烯 反应机理 |
| 收稿时间： | 2006-9-30 |
| 修稿时间： | 2006-09-302006-11-11 |
Computational Investigation on the Reaction Mechanism of Atomic Oxygen Radical Anion with Ethylene |
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| YU Feng,ZHAO Ying-Guo,WANG Yong,ZHOU Xiao-Guo,LIU Shi-Lin.Computational Investigation on the Reaction Mechanism of Atomic Oxygen Radical Anion with Ethylene[J].Acta Chimica Sinica,2007,65(10):899-905. |
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| Authors: | YU Feng ZHAO Ying-Guo WANG Yong ZHOU Xiao-Guo LIU Shi-Lin |
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| Institution: | (1 Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026)(2 Department of Chemistry, Anqing Normal College, Anqing 246011) |
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| Abstract: | The reaction mechanism of atomic oxygen radical anion (O-) with ethylene (C2H4) has been in- vestigated at the G3MP2B3 level of theory. The present calculations demonstrate that O- associates quickly with C2H4 to form ion-induced dipole complex, which can subsequently isomerize and decompose to various products, corresponding to molecular anions dissociation and associative electron detachment pathways, re- spectively. Based on the calculated barrier heights for various channels, the main product pathway is the as- sociative electron detachment channel and the corresponding natural product is c-C2H4O; moreover, the branching ratio of molecular anion dissociation channel is smaller, and the main anion product correspond- ing to H2O production channel is CH2=C- anion. The present calculations are consistent with the previous experimental results. |
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| Keywords: | atomic oxygen radical anion ethylene reaction mechanism |
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