Hannover 2016 – scientific programme

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MO: Fachverband Molekülphysik

MO 16: Molecular Clusters

MO 16.7: Talk

Thursday, March 3, 2016, 13:00–13:15, f142

Theoretical investigations to photophysical properties of mono-, di- and trimetallic gold complexes — •Fabian Dietrich¹, Anneken Grün¹, Simon P. Walg², Merve Cayir Kücükdisli², Werner R. Thiel², and Markus Gerhards¹ — ¹Physikalische und Theoretische Chemie, TU Kaiserslautern — ²Anorganische Chemie, TU Kaiserslautern

A set of Au complexes with pyrimidinylpyridine(NH(CH₂)₂PPh₂) as well as bispyrimidinylpyridine-(NH(CH₂)₂PPh₂)₂ ligands are investigated since they are of great interest in synthesis due to their catalytic activity. Quantum chemical calculations are performed for the explanation of experimental spectra. We use time dependent density functional theory (TD-DFT) to compute UV/Vis-spectra. The influence of different solvents is taken into account by the application of the polarized continuum model (PCM). The comparison with UV/Vis-measurements show the strengths of TD-DFT calculation in such cases where excitations are localized on π-systems and no charge transfers have to be taken into account. The metal induced shifts are represented well. Both experimental and theoretical spectra are investigated under the issue of cooperativity which will be quantified.