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 language | English |
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Title of host publication | Transition Metal-Catalyzed Heterocycle Synthesis via C-H Activation |
Editors | Xiao‐Feng Wu |
Publisher | Wiley-Blackwell |
Chapter | 1 |
Pages | 1-44 |
Number of pages | 44 |
ISBN (Electronic) | 9783527691920 |
ISBN (Print) | 9783527338887 |
DOIs | |
Publication status | Published - 2016 |
Keywords
- C-H activation
- Computational chemistry
- DFT
- Iridium; Heterocycles
- Mechanism
- Palladium
- Rhodium
- Ruthenium
ASJC Scopus subject areas
- General Engineering
- General Materials Science