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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Molecular Electronics and Excited State Properties (joint session CPP/TT)

CPP 28.9: Talk

Wednesday, March 29, 2023, 11:45–12:00, GÖR 226

Charge Delocalization and Vibronic Couplings in Quadrupolar Squaraine DyesDaniel Timmer1, Fulu Zheng2, Moritz Gittinger1, Thomas Quenzel1, •Daniel C. Lünemann1, Katrin Winte1, Yu Zhang3, Mohamed E. Madjet2, Jennifer Zablocki4, Arne Lützen4, Jin-Hui Zhong1, Antonietta De Sio1, Thomas Frauenheim2, Sergei Tretiak3, and Christoph Lienau11University of Oldenburg, Germany — 2University of Bremen, Germany — 3Los Alamos National Laboratory, USA — 4University of Bonn, Germany

Squaraines are prototypical quadrupolar charge-transfer chromophores. Their optical properties are often rationalized using an essential state model, predicting that optical transitions to the lowest excited state (S1) are one-photon allowed and to the next higher state (S2) are only two-photon-allowed and that vibronic coupling to high-frequency modes is greatly reduced. Here, we combine time-resolved spectroscopy techniques and quantum-chemical simulations to test and rationalize these predictions. We find the one-photon-allowed S1 and two-photon-allowed S2 states to be energetically well-separated. Also, we find small Huang-Rhys factors, especially for the high-frequency modes. The resulting concentration of the oscillator strength in a narrow spectral region around the S1 transition makes squaraines almost perfect optical two-level. Thus, these molecules and their aggregates are exceptionally interesting for e.g. strong coupling applications. [1]: Timmer, Daniel, et al., J. Am. Chem. Soc., 144, 41, 19150-19162 (2022)

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