C-H Activation and CuAAC Reactions with 1,8-Naphthyridine Based Dicopper Complexes from a Computational Perspective

Copper salts are often used to activate the C-H bond of alkynes and to catalyze the cycloaddition of alkynes to azides (CuAAC reaction). While cheap and easily accessible, the copper salts generate many different active species (number of metals and ligands), complicating the study of the reaction mechanism. To overcome this issue, chelating ligands are used to control the number of metal atoms in the active species and to allow only a narrow range of ligand configurations. In the course of her PhD studies, the candidate has elucidated the mechanisms of these reactions for dicopper complexes with an unsymmetrical naphthyridine-based ligand with di (pyridyl) and phosphino side arms (DPEOPN) by computational simulations at a DFT level. With this information, the candidate proposed new potential complexes that could be more efficient in the C-H activation of alkynes