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高等学校化学研究 ›› 2002, Vol. 18 ›› Issue (2): 175-177.

• Articles • 上一篇    下一篇

Leaching from Heterogeneous Heck Catalysts: A Computational Approach

Peter. M. Jenkins, Shik Chi Tsang   

  1. Surface Science and Catalysis Research Centre, Department of Chemistr y, University of Reading, Whiteknights, Reading, RG6 6AD, UK
  • 收稿日期:2001-03-26 出版日期:2002-04-24 发布日期:2011-08-04

Leaching from Heterogeneous Heck Catalysts: A Computational Approach

Peter. M. Jenkins, Shik Chi Tsang   

  1. Surface Science and Catalysis Research Centre, Department of Chemistr y, University of Reading, Whiteknights, Reading, RG6 6AD, UK
  • Received:2001-03-26 Online:2002-04-24 Published:2011-08-04

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摘要： The possibility of carrying out a purely heterogeneous Heck reaction in practice without Pd leaching has been previously considered by a number of research groups but no general consent has yet arrived. Here, the reaction was, for the first time, evaluated by a simple computational approach. Modelling experiments were performed on one of the initial catalytic steps: phenyl halides attachment on Pd (111) to (100) and (111) to (111) ridges of a Pd crystal. Three surface structures of resulting [PhPdX] were identified as possible reactive intermediates. Following potential energy minimisation calculations based on a universal force field, the relative stabilities of these surface species were then determined. Results showed the most stable species to be one in which a Pd ridge atom is removed from the Pd crystal structure, suggesting Pd leaching induced by phenyl halides is energetically favourable.

关键词: Heterogeneous Heck reaction, Aryl halides, Computational, Modelling, Leaching of palladium

Abstract: The possibility of carrying out a purely heterogeneous Heck reaction in practice without Pd leaching has been previously considered by a number of research groups but no general consent has yet arrived. Here, the reaction was, for the first time, evaluated by a simple computational approach. Modelling experiments were performed on one of the initial catalytic steps: phenyl halides attachment on Pd (111) to (100) and (111) to (111) ridges of a Pd crystal. Three surface structures of resulting [PhPdX] were identified as possible reactive intermediates. Following potential energy minimisation calculations based on a universal force field, the relative stabilities of these surface species were then determined. Results showed the most stable species to be one in which a Pd ridge atom is removed from the Pd crystal structure, suggesting Pd leaching induced by phenyl halides is energetically favourable.

Key words: Heterogeneous Heck reaction, Aryl halides, Computational, Modelling, Leaching of palladium