Berlin 2014 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 5: Posters 1: Electronic Spectroscopy, Photochemistry, Femtosecond Spectroscopy

MO 5.12: Poster

Montag, 17. März 2014, 16:30–18:30, Spree-Palais

Anharmonic vibrational analysis and modeling of a proton transfer reaction of flavonoids in different electronic states — •Tobias C. Martin¹, Andreas Funk², Anke Stamm¹, Martin Weiler¹, and Markus Gerhards¹ — ¹TU Kaiserslautern, Fachbereich Chemie, Erwin-Schrödinger-Str. 52, 67663 Kaiserslautern — ²Present address: Universität Siegen, Institut für Bau- und Werkstoffchemie, Paul-Bonatz-Str. 9-11, 57076 Siegen-Weidenau

Coumarines and Flavonoids are organic dyes that occur e.g. in leaves and petals. They are known for their antioxidative and photoprotective effects by undergoing excited state intramolecular proton transfers (ESIPT). The explanation of this process requires detailed knowledge of the potential energy surfaces (PES) of the ground and the excited state. To describe the ESIPT of 3-hydroxychromone (3-HC) and 3-hydroxyflavone (3-HF) along the proton transfer coordinate, different models have been chosen. One-, two- and partly three-dimensional potential energy surfaces have been calculated at the density functional theory (DFT) level. For the excited state the calculations are based on time dependent density functional theory (TDDFT). From these models vibrational eigenvalues can be calculated and compared to the experiments, additionally the minimum energy pathways are discussed.