Dresden 2026 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Poster I

CPP 17.13: Poster

Monday, March 9, 2026, 19:00–21:00, P5

Unraveling biodegradable phosphorescent emitters by combining quantum chemical simulations with photophysical spectroscopy — •Philipp Wieland, Iuliia Malakhova, Sebastian Reineke, and Sebastian Schellhammer — Dresden Integrated Center for Applied Physics and Photonic Materials (IAPP) and Institute of Applied Physics, Technische Universität Dresden

Naturally derived organic emitters are required for the design of efficient biodegradable photonic devices. For instance, quinoline alkaloids exhibit sufficient emission via room-temperature phosphorescence (RTP), enabling their successful application in programmable luminescent tags for sustainable information storage [1]. Despite minimal structural differences between specific emitters of this quinoline alkaloid material family, they result in very different device performances.

In this work we present a combined experimental and computational characterization of RTP-active quinoline alkaloids, aiming to improve the understanding of their structure-property relationship. Photoluminescence analysis of quinine and cinchonine shows that phosphorescence dominates as the radiation process in cinchonine, whereas fluorescence is much more pronounced in quinine. To understand the origin of these differences, Density Functional Theory simulations are conducted. Conventional modelling approaches typically rely on static descriptions, which, while efficient, fail to capture the behavior of highly dynamic molecules. To overcome this limitation, we explicitly incorporate Molecular Dynamics into the screening of excited state properties. [1] Thomas et al. Adv. Mater. 2024, 36, 2310674.

Keywords: Molecular Dynamics Simulation; Density Functional Theory; Photonics; Organic Emitter; Phosphorescence