| Theoretical Study on the Mechanism of the Gas-phase Reaction of Sc＋ with Propargyl Alcohol |
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| 引用本文： | ZHANG Yi-Ping,CHEN Hong-Yan,CHENG Wei-Xian,FENG Yu,YANG Li-Jun. Theoretical Study on the Mechanism of the Gas-phase Reaction of Sc＋ with Propargyl Alcohol[J]. 中国化学, 2008, 26(2): 392-396. DOI: 10.1002/cjoc.200890075 |
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| 作者姓名： | ZHANG Yi-Ping CHEN Hong-Yan CHENG Wei-Xian FENG Yu YANG Li-Jun |
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| 作者单位： | Key Laboratory of Criminal Science and Forensic Technology, Yunnan Police Officer College, Kunming, Yunnan 650223, China School of Chemical Science and Technology, Yunnan University, Kunming, Yunnan 650091, China |
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| 摘 要： | In order to elucidate the reaction mechanisms of reaction Sc＋ with propargyl alcohol (PPA), the triplet potential energy surface for the reactions has been theoretically investigated using a DFT method. The geometries for the reactants, intermediates, transition states and products were completely optimized at B3LYP/DZVP level. The single point energy of each stationary point was calculated at MP4/(6-311＋G** for C, H, O and Lanl2dz for Sc＋) level. All the transition states were verified by the vibrational analysis and the internal reaction coordinate (IRC) calculations. The present results show that the reaction takes an insertion-elimination mechanism both along the O—H and C—O bond activation branches, but the C—O bond activation is much more favorable in energy than the O—H bond activation. All theoretical results not only support the existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction.
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| 关 键 词： | Sc＋ propargyl acohol potential energy surface transition state DFT calculation |
| 收稿时间： | 2007-08-28 |
| 修稿时间： | 2007-10-08 |
Theoretical Study on the Mechanism of the Gas‐phase Reaction of Sc+ with Propargyl Alcohol |
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| Yi‐Ping ZHANG,Hong‐Yan CHEN,Wei‐Xian CHENG,Yu FENG,Li‐Jun YANG. Theoretical Study on the Mechanism of the Gas‐phase Reaction of Sc+ with Propargyl Alcohol[J]. Chinese Journal of Chemistry, 2008, 26(2): 392-396. DOI: 10.1002/cjoc.200890075 |
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| Authors: | Yi‐Ping ZHANG Hong‐Yan CHEN Wei‐Xian CHENG Yu FENG Li‐Jun YANG |
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| Affiliation: | 1. Key Laboratory of Criminal Science and Forensic Technology, Yunnan Police Officer College, Kunming, Yunnan 650223, China;2. School of Chemical Science and Technology, Yunnan University, Kunming, Yunnan 650091, China |
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| Abstract: | In order to elucidate the reaction mechanisms of reaction Sc+ with propargyl alcohol (PPA), the triplet potential energy surface for the reactions has been theoretically investigated using a DFT method. The geometries for the reactants, intermediates, transition states and products were completely optimized at B3LYP/DZVP level. The single point energy of each stationary point was calculated at MP4/(6‐311+G?? ?? for C, H, O and Lanl2dz for Sc+) level. All the transition states were verified by the vibrational analysis and the internal reaction coordinate (IRC) calculations. The present results show that the reaction takes an insertion‐elimination mechanism both along the O? H and C? O bond activation branches, but the C? O bond activation is much more favorable in energy than the O? H bond activation. All theoretical results not only support the existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction. |
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| Keywords: | Sc+ propargyl acohol potential energy surface transition state DFT calculation |
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