Impact of chlorine on the internal transition rates and excited states of the thermally delayed activated fluorescence molecule 3CzClIPN

  • We analyze internal transition rates and the singlet–triplet energy gap of the thermally activated delayed fluorescence (TADF) molecule 3CzClIPN, which recently was introduced as an efficient photocatalyst. The distribution and origin of the non-monoexponential decays, which are commonly observed in TADF films, are revealed by an analysis of transient fluorescence with an inverse Laplace transform. A numerically robust global rate fit routine, which extracts all relevant TADF parameters by modeling the complete set of data, is introduced. To compare and verify the results, all methods are also applied to the well-known 4CzIPN. The influence of the molecular matrix is discussed by embedding low concentrations of TADF molecules in polystyrene films. Finally, quantum chemical calculations are compared to the experimental results to demonstrate that the chlorine atom increases the charge-transfer character of the relevant states, resulting in a reduction of the singlet–triplet energy gap.

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Author:Martin Streiter, Tillmann G. Fischer, Christian WiebelerORCiDGND, Sebastian Reichert, Jörn Langenickel, Kirsten Zeitler, Carsten Deibel
Frontdoor URL
Parent Title (English):The Journal of Physical Chemistry C
Publisher:American Chemical Society (ACS)
Place of publication:Washington, DC
Year of first Publication:2020
Release Date:2023/02/14
Tag:Surfaces, Coatings and Films; Physical and Theoretical Chemistry; General Energy; Electronic, Optical and Magnetic Materials
First Page:15007
Last Page:15014
Institutes:Mathematisch-Naturwissenschaftlich-Technische Fakultät
Mathematisch-Naturwissenschaftlich-Technische Fakultät / Institut für Physik
Mathematisch-Naturwissenschaftlich-Technische Fakultät / Institut für Physik / AG Computergestützte Biologie