| 五氯吡啶还原反应机理的研究 |
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| 引用本文： | 王文杰. 五氯吡啶还原反应机理的研究[J]. 广东化工, 2010, 37(1): 30-31,29 |
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| 作者姓名： | 王文杰 |
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| 作者单位： | 华东理工大学化学工程所,上海,200237 |
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| 摘 要： | 文章从理论角度研究了锌粉催化下,五氯吡啶还原为2,3,5,6-四氯吡啶(TECP)的反应机理。根据五氯吡啶的电子云密度分析,五氯吡啶从锌粉表面夺取氢离子形成质子化游离基,并增强可γ位上氯离子的离去趋势。文章提出了自由基取代和亲电取代这两种可能的反应路径,并用Gaussian98软件B3LYP/6-31+G**基组模拟反应过程,最终确认氢自由基取代的能量壁垒(54.37 kJ?mol-1)较低,比氢分子取代机理(207.34 kJ?mol-1)更加合理。
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| 关 键 词： | 高校 化学实验室 安全 管理 |
Mechanism of the Selective Reduction of Pentachloropyridine Promoted by Zinc Dust |
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| Wang Wenjie. Mechanism of the Selective Reduction of Pentachloropyridine Promoted by Zinc Dust[J]. Guangdong Chemical Industry, 2010, 37(1): 30-31,29 |
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| Authors: | Wang Wenjie |
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| Affiliation: | School of Chemical Engineering;East China University of Science and Technology;Shanghai 200237;China |
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| Abstract: | The mechanism of deoxidizing reaction promoted by zinc dust for preparing 2,3,5,6-tetrachloropyridine(TECP) from pentachloropyridine(PCP) was investigated theoretically.It was considered that the electrons transfer from zinc to hydrogen ion,and result in the formation of hydrogen radical or hydrogen.A radical or electrophilic substitution mechanism and two alternative reaction routes(Route 1 and Route 2) were proposed by analyzing the electron cloud density on PCP ring.The reaction process was simulated by ... |
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| Keywords: | tetrachloropyridine pentachloropyridine mechanism intermedia density functional theory |
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