Quantum Chemical Data – Reversible Photoinduced Ligand Substitution in a Luminescent Chromium(0) Complex

Simulated ground and excited state properties of [Cr(Ltri)2],its THF adduct [Cr(Ltri)2(THF)] and THF as obtained at the B3LYP/def2svp level of theory within THF (PCM). Both complex were investigated within singlet as well as within triplet multiplicity as indicated by “1” and “3” in the labels.

The folder of each system (besides “THF”) contains the charge density differences (CDDs) of dipole-allowed transitions contributing to the electronic absorption, as well as key molecular frontier orbitals (1[Cr(Ltri)2]).

The spin density of the relaxed triplet ground state (T1) 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 and T1 are provided as xyz files within the respective folders.