Rostock 2019 – scientific programme

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MO: Fachverband Molekülphysik

MO 6: Metal Complexes

MO 6.3: Talk

Monday, March 11, 2019, 14:45–15:00, S HS 001 Biologie

Optimally-tuned long-range corrected density functional for modeling excited stated of spin-crossover iron complexes — •Olga Bokareva, Sergey Bokarev, and Oliver Kühn — Institute of Physics, Rostock University, Albert Einstein Straße 23-24, 18059 Rostock

Transition metal complexes play an essential role as photosensitizers, photoemitters, and dyes. Although notable progress has been achieved with iridium(III) and ruthenium (III) complexes, the substitution of noble metals with earth-abundant and biocompatible elements is highly desirable from the viewpoint of overall costs and ecological impact. Iron compounds and especially spin-crossover complexes represent a convenient alternative but before going to real applications, profound mechanistic studies of excited state structure and dynamics, as well as the influence of chemical "tuning" on excited state order, should be performed. To this end, high-level theoretical studies are required to complement experiments.

In this work, we have applied optimally-tuned long-range corrected density functional theory for the modeling of ground- and excited state properties of a series of iron (III) spin-crossover complexes. The choice of the method is dictated by the objective to describe accurately long-range metal-to-ligand charge-transfer (MLCT) states which are of crucial importance for creating long-living excited states involved in further photocatalytic reactions. The character of singlet and triplet excited states is carefully analyzed and shown to be very sensitive to the applied computational scheme.