| VO2+与CH3CHO反应机理的密度泛函研究 |
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| 引用本文： | 陈新,徐光年.VO2+与CH3CHO反应机理的密度泛函研究[J].原子与分子物理学报,2017,34(6):389-395. |
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| 作者姓名： | 陈新 徐光年 |
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| 作者单位： | 皖西学院材料与化工学院 |
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| 摘 要： | 用密度泛函方法在B3LYP/6-311G(d, p)水平上研究了VO2+氧化CH3CHO的反应机理。计算结果表明VO2+氧化CH3CHO的优势反应路径为：首先，CH3CHO与1VO2+ 或 3VO2+通过无能垒的放热反应形成配合物；然后，VO2+的O原子进攻CH3CHO分子中-CHO的C原子，形成四元环中间体；最后，通过H迁移反应形成1VO+ 或 3VO+ 与CH3COOH的配合物。
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| 关 键 词： | 反应机理 CH3CHO 1VO2+ 3VO2+ 密度泛函方法 |
| 收稿时间： | 2016/1/13 0:00:00 |
| 修稿时间： | 2016/1/31 0:00:00 |
Reaction Mechanisms between VO2+ and CH3CHO : A DFT Insight |
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| Chen Xin and Xu Guang-Nian.Reaction Mechanisms between VO2+ and CH3CHO : A DFT Insight[J].Journal of Atomic and Molecular Physics,2017,34(6):389-395. |
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| Authors: | Chen Xin and Xu Guang-Nian |
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| Institution: | West Anhui University |
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| Abstract: | The activation of acetaldehyde by VO2+ at gas phase has been theoretically investigated by using density functional theory (DFT) at B3LYP/ 6-311G (d, p) level. Calculation results indicate that the most favorable reaction routes between CH3CHO and VO2+ are as follows: firstly, complexes between 1VO2+ or 3VO2+ and CH3CHO are formed through barrier-free exothermic reaction, then four-membered cyclic intermediates are constructed by O atom of VO2+ attacking C atom of -CHO group in CH3CHO, and at last, complexes of 1VO+ or 3VO+ and CH3COOH are generated by H-migration reactions. |
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