Efficient Methods for ISC and IC in Solution and Complex Environments

Projektleiter:

Dr. Martin Kleinschmidt,

Dr. Oliver Weingart

Doktoranden:

Mario Bracker,

Simon Hédé

Assoziierte(r) Doktorand*in:

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Zusammenfassung:

Flavines are organic chromophores with various functions in Nature. Depending on their biochemical environment, they serve as redox-mediators, feature bioluminescence or act as blue-light absorbing photoreceptors. This functional diversity indicates that already small changes in the polarity or steric nature of the surrounding may have a large impact on the photophysical properties of a chromophore.

This project aims at studying absorption and emission properties of flavines and analogue targets in various surroundings. Apart from explicit solvents and biochemical environments, metal-organic frameworks (MOFs) provide a more rigid and electrostatically tunable environment, allowing for a specific optimization of either fluorescence or triplet quantum yields.  Together with experimentalists, we will analyse the interactions of organic chromophores with their surroundings applying combined QM/QM and QM/MM approaches to suggest targets for functional design of their environments.

Previous work and further information

  1. Impact of fluorination on the photophysics of the flavin chromophore: A quantum chemical perspective. Mario Bracker, Fabian Dinkelbach, Oliver Weingart and Martin Kleinschmidt, Phys. Chem. Chem. Phys., 21, 9912-9923 (2019).
  2. COBRAMM 2.0 – A software interface for tailoring molecular electronic structure calculations and running nano-scale (QM/MM) simulations. Oliver Weingart, Artur Nenov, Piero Altoè, Ivan Rivalta, Javier Segarra-Martí, Irina Dokukina and Marco Garavelli. J. Mol. Model., 24, 271 (2018).
  3. Dual photochemical reaction pathway in flavin-based photoreceptor LOV domain: A combined quantum-mechanics/molecular-mechanics investigation.    Setsuko Nakagawa, Oliver Weingart and Christel M. Marian, J. Phys. Chem. B, 121, 9583-9596 (2017).
  4. Metal-organic frameworks with potential application for SO2-Separation and flue gas desulfurization. Philipp Brandt, Alexander Nuhnen, Marcus Lange, Jens Möllmer, Oliver Weingart and Christoph Janiak.ACS Appl. Mater. Interfaces, 11, 17350–17358 (2019).

Administrative Koordinatorin

Photo of

Dr. Martina Holz

Gebäude: 26.21.
Etage/Raum: U1.28
Tel.: +49 211 81-15592

05.10.20 - 07.10.20 |

ModISC Retreat

Verantwortlich für den Inhalt: E-Mail sendenPD Dr. Klaus Schaper