Quantum Chemical Data: DFT-guided synthesis, electrochemical and photophysical properties of ruthenium(II) polypyridyl complexes featuring flavin-inspired π-extended ligands

Fully optimized equilibrium structures of Ru-Me2alloxB as obtained at the DFT and TDDFT levels of theory (B3LYP/def2-SVP in acetonitrile). The singlet ground state structure of the non-reduced species (S0) was obtained at the using restricted DFT. Low-lying triplet states, i.e. 3MLCTallox (DFT and TDDFT), 3ILCTallox (DFT) and 3MLCTphen (TDDFT) are provided accordingly. Furthermore, the structure of the singly-reduced species of Ru-Me2alloxB (doublet ground state, D0) is provided.