Quantum Chemical Data – Time-resolved spectroscopy of a photoactive dinuclear W/Ru(bpy)2 complex: Spec-troscopic evi-dence for a metastable in-termediate with side-on coordi-nated carbonyl ligand

Simulated ground and excited state properties of the tungsten complex 1 as well as of the dinuclear ruthenium-tungsten complex 2⁺, as obtained at the B3LYP/def2svp level of theory within acetonitrile (PCM). Both complexes were investigated within Franck-Condon region (see directory: S0_FC) as well as within several triplet equilibria (see directories: T1_3MC_W, T2_3MLCT_bpy1, T3_3MLCT_bpy2 and T8_3ET).

The folder of each system contains the charge density differences (CDDs) of key electronic transitions (singlet-singlet transitions singlet-triplet transitions: ST).

The spin density of the relaxed triplet ground state (see directories: T1_3MC_W, T2_3MLCT_bpy1, T3_3MLCT_bpy2) 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 are provided as XYZ files within the respective folders.