The objective of the “Mechanistic investigations in C-H activation” Working Group is the interrogation of reaction mechanisms underpinning C-H activation chemistry. This working group aims to be integrated in and contribute towards the goals set out for the other three working groups of the CHAOS Action.
T1 Mechanistic studies on the activation of C-H bonds
T2 Application of spectroscopic and spectrometric methods in the study of C-H bond activation
T3 Understanding and exploiting the mechanistic features of solid/nanoparticulate catalysts in C-H activation
T4 Mechanism-driven synthetic chemistry
T5 Homogeneous versus heterogeneous chemistry, including catalyst deactivation
Mechanistic understanding will impact research progress and development in C-H activation in multiple forms. First, by understanding the individual steps involved in multi-step complex reactions, a better rationale for the design of novel methods is to be expected. Likewise, insights into the species involved in these transformations and their intrinsic reactivity will translate in the improvement of already existing systems by optimization of the relevant reaction parameters. Multidisciplinary approaches will be sought encompassing different analytic tools including (but not limited to) DFT calculations, NMR, MS and EPR spectroscopy, Electrochemistry, reaction kinetic analysis, TM and SEM microscopy, etc.
Specifically, this working group aims to:
Provide tools needed to identify active catalytic species. Characterization of the latter in relevant organic transformations.
Identification of catalyst deactivation pathways. Suggestions of possible catalyst modifications to improve both TON and TOF.
Identification of key parameters within the reactants in order to predict/improve reactivity (HOMO-LUMO orbital energies, atom-based electron density distributions, etc.)
Categorization of transformations based on underlying mechanistic parameters. Identification of reaction descriptors towards this goal.