Quantum Chemical Data – A Heterodox Approach for Designing Iron Photosensitizers: Pentacyanoferrate Complexes with Monodentate Pyridinium based Acceptor Ligands

Simulated ground and excited state properties of [Fe-mpz+] and [Fe-bpy+], as obtained at the B3LYP/def2svp level of theory within water (PCM vs PCM and 10 explicit water molecules). Both complexes were investigated within Franck-Condon region (see directory: FC) as well as within two triplet equilibria (see directories: 3mc and 3mlct).

The folder of each system contains the charge density differences (CDDs) of dipole-allowed transitions contributing to the electronic absorption within the singlet ground state (singlet-singlet transitions: SS and singlet-triplet transitions: ST).

The spin density of the relaxed triplet ground state (see directories: 3mc and 3mlct) and CDDs of spin and dipole allowed triplet-triplet transitions are given. These transitions are correlated to the excited-state absorption signals as investigated by transient absorption spectroscopy.

All fully relaxed equilibrium structures, i.e., S0 (FC) and T1 (3MC and 3MLCT) as well as (approximate) transition state strutures along the 3MLCT-3MC pathways are provided as xyz files within the respective folders.