| OH-与CH2ClF反应的阴离子产物通道 |
| |
| 引用本文： | 宋磊,于锋,吴琍霞,周晓国,刘世林.OH-与CH2ClF反应的阴离子产物通道[J].物理化学学报,2011,27(4):801-807. |
| |
| 作者姓名： | 宋磊 于锋 吴琍霞 周晓国 刘世林 |
| |
| 作者单位： | 1. Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China;
2. Department of Mathematics and Physics, Xi′an Technological University, Xi′an 710032, P. R. China |
| |
| 基金项目： | supported by the National Natural Science Foundation of China(20603033,10979042); National Key Basic Research Program of China(973)(2007CB815204)~~ |
| |
| 摘 要： | 理论研究了羟基负离子(OH-)与氟氯代甲烷(CH2ClF)反应的阴离子产物通道. 分别在B3LYP/6-31+G(d,p)和B3LYP/6-311++G(2d,p)水平上得到反应势能面上各关键物种的优化构型, 进而计算得到谐振频率和零点能. 基于CCSD(T)/6-311+G(3df,3dp)水平的相对能量, 描述了由质子转移和双分子亲核取代(SN2)过程生成各阴离子产物的途径. 各阴离子产物途径势垒的计算结果表明质子转移过程是实验中的主要产物通道, 与以往实验测量的结论相符. 此外, 计算还显示双分子亲核取代过程得到了非典型的阴离子产物, 其中动力学效应可能会导致F-的生成.
|
| 关 键 词： | 羟基负离子 氟氯代甲烷 反应机理 质子转移 亲核取代(SN2)反应 |
| 收稿时间： | 2010-11-24 |
| 修稿时间： | 2011-03-02 |
Anionic Production Pathways Involved in the Reaction between OH~- and CH_2ClF |
| |
| SONG Lei YU Feng WU Li-Xia ZHOU Xiao-Guo,LIU Shi-Lin.Anionic Production Pathways Involved in the Reaction between OH~- and CH_2ClF[J].Acta Physico-Chimica Sinica,2011,27(4):801-807. |
| |
| Authors: | SONG Lei YU Feng WU Li-Xia ZHOU Xiao-Guo LIU Shi-Lin |
| |
| Institution: | 1. Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China;
2. Department of Mathematics and Physics, Xi′an Technological University, Xi′an 710032, P. R. China |
| |
| Abstract: | The anionic production pathways involved in the reaction between hydroxide anion (OH-) and chlorofluoromethane (CH2ClF) were theoretically investigated. The optimized geometries of all the important species on the reaction potential energy surface were obtained at the B3LYP/6-31+G(d,p) and B3LYP/6-311++G(2d,p) levels. Consequently, harmonic vibrational frequencies and zero point energies (ZPEs) were calculated. Based on the relative energies of all the species that were calculated at the CCSD(T)/6-311+G(3df... |
| |
| Keywords: | Hydroxide anion Chlorofluoromethane Reaction mechanism Proton transfer Nucleophilic substitution (SN2) reaction |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
| 点击此处可从《物理化学学报》下载免费的PDF全文 |
|
