Computational Studies on Heteroatom-Assisted C–H Activation and Functionalisation at Group 8 and 9 Metal Centres

Kevin Carr, Stuart Alan Macgregor, Claire L McMullin

Research output: Chapter in Book/Report/Conference proceedingChapter (peer-reviewed)peer-review

6 Citations (Scopus)


This chapter surveys computational studies on heteroatom-assisted C–Hactivation at group 8 and 9 metal centres and will cover the literature since 2009.The chapter first considers work where the mechanism of the C–H activation step isthe primary concern and categorizes these into intramolecular (with directinggroups) and intermolecular processes. Studies on C–H activation and functionalization will be presented, classified in terms of the nature of the functionalization process (oxidative coupling to form heterocycles, alkenylation and amination).
Original languageEnglish
Title of host publicationC-H Bond Activation and Catalytic Functionalization I
EditorsPierre H. Dixneuf, Henri Doucet
Number of pages24
ISBN (Electronic)978-3-319-24630-7
ISBN (Print)978-3-319-24628-4
Publication statusPublished - 2016

Publication series

NameTopics in Organometallic Chemistry
PublisherSpringer International Publishing
ISSN (Print)1436-6002


  • Catalysis
  • C–H activation
  • Computation
  • DFT
  • Gp 8
  • Gp 9
  • Mechanism

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