EPR and Quantum Chemical Investigation of a Bioinspired Hydrogenase Model with a Redox-Active Ligand in the First Coordination Sphere

Developing biomimetic complexes that model the active site of hydrogenase metalloenzymes in order to catalyze the activation of H₂ is a topic of major interest. Here we report an EPR and computational investigation of a new heteroleptic nickel complex model, with relevance for H₂ production, bearing a P₂N₂ ligand with proton relay in the second coordination sphere and a redox-active ligand in the first coordination sphere.