| 不饱和类卡宾H_2C=CLiF的结构及氢迁移反应的DFT研究 |
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| 引用本文： | 刘奉岭.不饱和类卡宾H_2C=CLiF的结构及氢迁移反应的DFT研究[J].化学学报,2002,60(4):744-748. |
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| 作者姓名： | 刘奉岭 |
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| 作者单位： | 山东师范大学化学系,济南(250014) |
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| 基金项目： | 山东省自然科学基金 (No .Y2 0 0 0B0 5 )资助项目 |
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| 摘 要： | 用量子化学中的密度泛函DFT方法，在B3LYP/6-311G~*水平上研究了不饱和类 卡宾H_2C=CLiF的结构。结果表明，只有1种平衡结构是稳定的。对稳定的平衡结构 ，找到了分子内氢迁移反应的过渡态，并计算了不同温度下不饱和类卡宾 H_2C=CLiF的平均寿命τ，在200 K时，τ = 7.9 d，在300 K仅为τ = 2.4 s。
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| 关 键 词： | 碳烯 氢转移 过渡态 寿命 |
| 修稿时间： | 2001年9月11日 |
DFT Studies on the Structures and Intramolecular H-Transfer Reaction of Unsaturated Carbenoid H_2C=CLiF |
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| LIU,Feng-Ling.DFT Studies on the Structures and Intramolecular H-Transfer Reaction of Unsaturated Carbenoid H_2C=CLiF[J].Acta Chimica Sinica,2002,60(4):744-748. |
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| Authors: | LIU Feng-Ling |
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| Institution: | Department of Chemistry, Shandong Normal University,Jinan(250014) |
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| Abstract: | Structures and properties of unsaturated carbenoid H_2C=CLiF have been determined by using DFT at B3LYP/6-311G~* level. H_2C=CLiF has two equilibrium structures, but only one can exist, the structure is as following: The transition-state of intra-molecular H-transfer reaction of the above structure has been determined, and the average lifes of H_2C=CLiF at different temperatures have been obtained to be τ = 7.9 days at 200 K and τ = 2.4 s at 300 K. |
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| Keywords: | unsaturated carbenoid H 2CCLiF DFT B3LYP/6-311G * H-transfer reaction average life |
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