| Cl原子与CH3OCH2Br反应机理的量子化学研究 |
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| 引用本文： | 翟巧玲,张金生,孟庆喜,李明. Cl原子与CH3OCH2Br反应机理的量子化学研究[J]. 西南师范大学学报(自然科学版), 2005, 30(6): 1070-1073 |
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| 作者姓名： | 翟巧玲 张金生 孟庆喜 李明 |
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| 作者单位： | 西南大学,化学化工学院,重庆,400715 |
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| 基金项目： | 重庆市自然科学基金资助项目（2002-7473）. |
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| 摘 要： | 对C1与CH3OCH2Br的反应进行了量子化学研究．在MP2／6-311G（d，p）水平上优化了反应势能面上各驻点的几何结构，并在QCISD（T）／6-311G（d，p）水平上计算了各驻点的能量．通过内禀反应坐标（IRC）计算，对反应过渡态进行了确认，并确定了反应的机理．
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| 关 键 词： | 氯原子 溴代乙醚 反应机理 |
| 文章编号： | 1000-5471（2005）06-1070-04 |
| 收稿时间： | 2004-12-21 |
| 修稿时间： | 2004-12-21 |
Quantum Chemical Study on the Reaction of Cl with CH3OCH2Br |
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| ZHAI Qiao-ling,ZHANG Jin-sheng,MEMG Qing-xi,LI Ming. Quantum Chemical Study on the Reaction of Cl with CH3OCH2Br[J]. Journal of southwest china normal university(natural science edition), 2005, 30(6): 1070-1073 |
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| Authors: | ZHAI Qiao-ling ZHANG Jin-sheng MEMG Qing-xi LI Ming |
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| Affiliation: | School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China |
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| Abstract: | The reaction of Cl with CH3OCH2Br was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully at the MP2/6-311G(d,p) and their energies were calculated at the QCISD(T)/6-311G(d, p) level. All transition states were confirmed by the IRC calculations. The mechanism of the reaction was confirmed. |
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| Keywords: | Cl CH3OCH2Br mechanism of the reaction |
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