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Mechanistic Studies on Pd(OAc)2-Catalyzed Meta-C–H Activation Reaction

  • Gui-Juan ChengEmail author
Chapter
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Part of the Springer Theses book series (Springer Theses)

Abstract

This chapter describes a comprehensive computational study on the template-assisted and Pd(OAc)2-catalyzed meta-selective C–H olefination reaction. The reaction mechanism, the active form of catalyst, the potential role of silver salt and the origin of meta-selectivity were investigated in this work. The computational results demonstrated that the conventionally proposed monomeric Pd(OAc)2 model predicts ortho-selectivity, instead novel dimeric Pd2(OAc)4 and Pd–Ag(OAc)3 models successfully reproduce the experimentally observed meta-selectivity.

Keywords

Nitrile Group Catalyst Model Dimeric Model Bond Activation Directing Group 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Nature Singapore Pte Ltd. 2017

Authors and Affiliations

  1. 1.Laboratory of Computational Chemistry and Drug Design and Laboratory of Chemical GenomicsPeking University Shenzhen Graduate SchoolShenzhenChina

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