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 Մյս 2023
Accepted
28 Հնս 2023
First published
28 Հնս 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements