Quantum Chemical Data: Gaining synthetic control over metal-centered and charge-transfer excited states in cobalt(III) polypyridine and carbene complexes

Simulated ground and excited state properties of the four Co(III) complexes as obtained at the B3LYP/def2svp level of theory within AcN (PCM): [Co(phtpy)2]3+, [Co(dqp)2]3+, [Co(imph)2]+ and [Co(Me2ipph)2]+.

The folder of each complex contains the charge density differences (CDDs) of dipole-allowed transitions contributing to the electronic absorption, as well as key molecular frontier orbitals [Co(dqp)2]3+ and [Co(Me2ipph)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 (3MC, 3MLCT-3ILCT) are given as xyz files within the respective folders.