| Fe原子活化乙烷的微观反应机理 |
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| 引用本文： | 孙定光,李来才,廖显威.Fe原子活化乙烷的微观反应机理[J].化学研究与应用,2007,19(10):1128-1133. |
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| 作者姓名： | 孙定光 李来才 廖显威 |
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| 作者单位： | 四川师范大学化学与材料科学学院,成都,610066 |
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| 摘 要： | 本文采用密度泛函理论B3LYP方法在6-311 G(d,p)基组水平上研究了Fe原子催化乙烷反应的微观反应机理,优化了反应过程中各反应物、中间体、过渡态和产物的构型,并在同一水平上计算了反应中各驻点的振动频率,运用自然键轨道理论(NBO)方法分析了各物质的成键情况和轨道间相互作用。Fe原子对乙烷的活化过程可分为C-C键活化及C-H键活化,分别释放出CH4和H2。
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| 关 键 词： | Fe 自然键轨道(NBO) 过渡态 反应机理 |
| 文章编号： | 1004-1656（2007）10-1128-06 |
| 收稿时间： | 2007-06-21 |
| 修稿时间： | 2007-07-22 |
Reaction mechanism investigation of the activation of ethane via iron atom catalysis |
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| SUN Ding-guang,LI Lai-cai,LIAO Xian-wei.Reaction mechanism investigation of the activation of ethane via iron atom catalysis[J].Chemical Research and Application,2007,19(10):1128-1133. |
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| Authors: | SUN Ding-guang LI Lai-cai LIAO Xian-wei |
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| Affiliation: | Department of Chemistry, Sichuan Normal University, Chengdu 610066, China |
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| Abstract: | The reaction mechanism of the activation of ethane via iron atom catalysis has been investigated by DFT method at 6-311 G(d,p) basis set.The geometries and vibration frequencies of reactants,intermediates,transition states and products have been calculated.In addition,the bonding circumstances and orbital interactions have been analyzed by NBO.The activation process can be divided into C-C bond activation and C-H bond activation,and CH4 and H2 have been released respectivetly. |
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| Keywords: | Iron natural bond orbital transition state reaction mechanism |
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