Quantum Chemical Data: Photocatalytic Hydrogels with Covalent Catalyst Crosslinks: Introducing the Dyedrogel Concept

Computational Setup: All quantum chemical calculations for the Pt(II)-based photocatalyst in aqueous solution were performed at the density and time-dependent density functional level of theory (DFT and TDDFT; B3LYP/def2-SVP; SMD: water). Implicit solvent effects (water mimicking the polar hydrogel environment) were taken account by a polarizable continuum model. Content: The compressed archives contain the fully relaxed equilibrium structures of the singlet ground state (S0) as well as of the 3MLCT, 3IL and 3MC structures (XYZ format), respectively; furthermore, cube files and high-resolution images of prominent singlet-singlet, singlet-triplet and triplet-to-triplet transitions are provided accordingly. In case of triplet-triplet transition, the numbering was of transitions was adapeted to reflect: T1 = state 1.