Computational Studies of Heteroatom-Assisted C-H Activation at Ru, Rh, Ir, and Pd as a Basis for Heterocycle Synthesis and Derivatization

Kevin J. T. Carr, Stuart Alan Macgregor, Claire Lesley McMullin

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Citations (Scopus)

Abstract

This chapter surveys computational studies of heteroatom-assisted C-H activation and functionalization at Ru, Rh, Ir and Pd metal centres. Fundamental computational studies on heteroatom-assisted C-H activation at first Pd and then Ru, Rh and Ir (treated together) are discussed. Reactions that result in the construction of new heterocycles as well as those that introduce new substituents into an already intact heterocyclic skeleton are considered, covering the literature from 2009 until March 2015. In many cases work on non-heterocyclic substrates is included to illustrate important general points regarding the C-H activation mechanism.

Original languageEnglish
Title of host publicationTransition Metal-Catalyzed Heterocycle Synthesis via C-H Activation
EditorsXiao‐Feng Wu
PublisherWiley-Blackwell
Chapter1
Pages1-44
Number of pages44
ISBN (Electronic)9783527691920
ISBN (Print)9783527338887
DOIs
Publication statusPublished - 2016

Keywords

  • C-H activation
  • Computational chemistry
  • DFT
  • Iridium; Heterocycles
  • Mechanism
  • Palladium
  • Rhodium
  • Ruthenium

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)

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    Carr, K. J. T., Macgregor, S. A., & McMullin, C. L. (2016). Computational Studies of Heteroatom-Assisted C-H Activation at Ru, Rh, Ir, and Pd as a Basis for Heterocycle Synthesis and Derivatization. In XF. Wu (Ed.), Transition Metal-Catalyzed Heterocycle Synthesis via C-H Activation (pp. 1-44). Wiley-Blackwell. https://doi.org/10.1002/9783527691920.ch1