DFT-predicted equilibrium structures and electron transfer coordinate: CuPYBCP, CoPYN5, and CuPYBCP-CoPYN5

Fully relaxed equilibrium structures of CuPYBCP, CoPYN5, and CuPYBCP-CoPYN5 as predicted at the DFT level of theory (PBE0/def2-SVP) including D3BJ dispersion correction and implicit solvent effects (acetonitrile). The total charge as well as the multiplicity are indicated in the filename of the respective structure, e.g., “CuPYBCP-1.1-FC.xyz” being the ground state structure of CuPYBCP with a charge of “1” and with a multiplicity of “1” (singlet), while “CuPYBCP-0.2-FC.xyz” is the structure of its singly reduced “0” (uncharged) doublet “2” ground state. In case of the triplet intermediates, the labels “IL” (intraligand) and “MLCT” (metal-to-ligand charge transfer) indicate the electronic nature of the respective open-shell species.

Structures along the electron transfer coordinate (RET) in CuPYBCP-CoPYN5, approximated by means of a linear-interpolated internal coordinate (LIIC) that connects the equilibrium structure of the electron donor state “D” and electron acceptor state “A”, are summarized in one trajectory file “CuPYBCP-CoPYN5-LIIC-2.3.trj”.