DFT and TDDFT-predicted equilibrium structures of bipyridine-annulated perylene tetracarboxylic ester photocatalysts with PdCl2 and PtCl2

Fully relaxed equilibrium structures of P-Pd and P-Pt as predicted at the DFT and TDDFT levels of theory (B3LYP/def2-SVP) including D3BJ dispersion correction and implicit solvent effects (CH₂Cl₂). Both photocatalysts were optimized in singlet (S0) and triplet multiplicity in order to evaluate the Franck-Condon photophysics as well as the prominent triplet species involved in the photphysical and photochemical properties, i.e. triplet intra-ligand (3IL) and triplet metal-to-ligand charge transfer (MLCT) states. The multiplicity is indicated in the filename.