Issue 31, 2023

CPL calculations of [7]helicenes with alleged exceptional emission dissymmetry values

Abstract

Any device based on materials exhibiting circularly polarized luminescence (CPL) requires a high degree of circular polarization, quantified through the dissymmetry factor glum and related quantities such as the CPL brightness. However, maximizing |glum| is not an easy task. For a given chiral scaffold, for example, helicenes, glum is usually confined below a certain threshold (e.g. 10−3–10−2). Computational tools able to predict dissymmetry values in an accurate way are therefore of utmost importance. Intrigued by exceptionally high |glum| values reported for two 1,1′-bitriphenylene-based [7]helicenes, we tested time-dependent density functional theory (TD-DFT) including solvation effects in predicting these large gabs and glum values, in comparison with a reference [7]helicene. The quality of our results is discussed in comparison with a literature dataset.

Graphical abstract: CPL calculations of [7]helicenes with alleged exceptional emission dissymmetry values

Supplementary files

Article information

Article type
Paper
Submitted
02 Тра 2023
Accepted
28 Чер 2023
First published
28 Чер 2023

J. Mater. Chem. C, 2023,11, 10474-10482

CPL calculations of [7]helicenes with alleged exceptional emission dissymmetry values

C. A. Guido, F. Zinna and G. Pescitelli, J. Mater. Chem. C, 2023, 11, 10474 DOI: 10.1039/D3TC01532G

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