DFT-predicted pH and redox intermediates of a [FeFe]-hydrogenase mimic

Fully relaxed equilibrium structures of the [FeFe]-hydrogenase mimic (3) as obtained at the BP86/def2-SVP and B3LYP/def2-SVP levels of theory in acetonitrile (SMD). Various redox and pH-dependent intermediates were investigated.

XYZ structures are provided as well as spin densities (CUB-files and high-resolution PNG images) for open-shell species (singly reduced doublet and doubly reduced triplet intermediates).