Theoretical Modeling of Bioinorganic Copper Complexes

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Within this project we explore computationally the ground- and excited-state properties of copper-based biomimetic complexes synthesized in SP3 (bis--oxo and -2:2-peroxo dicopper complexes), SP4 (CuA model complexes) and SP5 (Type Zero model complexes). The calculations are mainly based on density functional theory (DFT). Excited electronic states will be calculated using either techniques of many-body perturbation theory (MBPT) or time-dependent DFT. The purpose of our project is two-fold: On the one hand, we aim at deep and detailed insight into the electronic structure and the related functionality of highly interesting model systems. Thereby we are in particular interested in the spin structure of these complexes, the time evolution of their structural and electronic degrees of freedom upon excitation, as well as the thermodynamics and kinetics of the most important steps of relevant chemical reactions such as the tyrosinase catalytic cycle or electron transfer reactions. On the other hand, we want to assist the experimental groups of the research unit in the interpretation of the measured data. Therefore we will calculate spectroscopic fingerprints that can be compared with the UV/Vis, Raman and EPR spectra and assist in the interpretation of X-ray absorption data.