Functionalization of Arenes via C ─H Bond Activation Catalysed by Transition Metal Complexes: Synergy between Experiment and Theory
|Published in||Mortier, Jacques. Arene Chemistry: Reaction Mechanisms and Methods for Aromatic Compounds. Hoboken, NJ: John Wiley. 2016|
|Abstract||Transition metal catalyzed C—H activation is an extremely important process, both for its fundamental scientific interest and for its potential to produce functionalized hydrocarbons. In order to achieve an effective functionalization, many investigations have been directed toward the understanding of this process. Experimentally, the nature of this step remains challenging as the dividing line between the various mechanistic possibilities can be unclear. The use of computational chemistry has provided more insight into such mechanistic issues. More in-depth mechanistic studies have shown subtleties in previously generalized processes. Therefore, this chapter will highlight the powerful synergy that the combination of experimental and computational study provides toward the understanding of the mechanisms of C—H activation and functionalization.|
|Keywords||σ-bond metathesis — arene functionalization — catalytic C-H bond activation — density functional theory — electrophilic activation — intramolecular functionalization — oxidative addition — stoichiometric C-H bond activation — transition metal complexes|
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|Research group||Groupe Poblador Bahamonde|
|POBLADOR BAHAMONDE, Amalia Isabel. Functionalization of Arenes via C ─H Bond Activation Catalysed by Transition Metal Complexes: Synergy between Experiment and Theory. In: Mortier, Jacques (Ed.). Arene Chemistry: Reaction Mechanisms and Methods for Aromatic Compounds. Hoboken, NJ : John Wiley, 2016. doi: 10.1002/9781118754887.ch25 https://archive-ouverte.unige.ch/unige:91989|