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

<p>Fully relaxed equilibrium structures of <strong>CuPYBCP</strong>, <strong>CoPYN5</strong>, and <strong>CuPYBCP</strong>-<strong>CoPYN5</strong> 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., &ldquo;CuPYBCP-1.1-FC.xyz&rdquo; being the ground state structure of <strong>CuPYBCP</strong> with a charge of &ldquo;1&rdquo; and with a multiplicity of &ldquo;1&rdquo; (singlet), while &ldquo;CuPYBCP-0.2-FC.xyz&rdquo; is the structure of its singly reduced &ldquo;0&rdquo; (uncharged) doublet &ldquo;2&rdquo; ground state. In case of the triplet intermediates, the labels &ldquo;IL&rdquo; (intraligand) and &ldquo;MLCT&rdquo; (metal-to-ligand charge transfer) indicate the electronic nature of the respective open-shell species.</p> <p>Structures along the electron transfer coordinate (<em>R</em>_ET) in <strong>CuPYBCP-CoPYN5</strong>, approximated by means of a linear-interpolated internal coordinate (LIIC) that connects the equilibrium structure of the electron donor state &ldquo;D&rdquo; and electron acceptor state &ldquo;A&rdquo;, are summarized in one trajectory file &ldquo;CuPYBCP-CoPYN5-LIIC-2.3.trj&rdquo;.</p>