Issue 44, 2023

Fruitful interplay between theory and experiment in the design of circularly polarized luminescent materials

Abstract

Preliminary computations of NBN-benzo[f,g]tetracene/BINOL tethered structures (R)-/(S)-1 and (R)-/(S)-2 that suggest high oscillator strengths f and dissymmetry factors for CPL glum incited us to synthesize these compounds. The optical transitions within these structures have strong charge-transfer character from the benzotetracene-localized HOMOs to the LUMOs located at the BINOL. Large Stokes shifts of around 3500 cm−1 are observed alongside quantum yields of 53–64%. The absorption and luminescence dissymmetry factors from ECD and CPL spectra were measured as gabs = ±0.7 × 10−3 (1) and ±1.0 × 10−3 (2), and glum = ±0.5–0.6 × 10−3 (1) and ±1.6 × 10−3 (2), resulting in a CPL brightness (BCPL) of 12.7–15.1 M−1 cm−1. This work shows that computational screening of chiroptical properties prior to synthesis is useful for identification of suitable materials.

Graphical abstract: Fruitful interplay between theory and experiment in the design of circularly polarized luminescent materials

Supplementary files

Article information

Article type
Paper
Submitted
01 Oct 2023
Accepted
29 Oct 2023
First published
30 Oct 2023

J. Mater. Chem. C, 2023,11, 15767-15773

Fruitful interplay between theory and experiment in the design of circularly polarized luminescent materials

M. R. Rapp, P. Ziemann, F. Zinna, L. Di Bari and H. F. Bettinger, J. Mater. Chem. C, 2023, 11, 15767 DOI: 10.1039/D3TC03562J

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