Issue 37, 2023

Mesomerism induced temperature-dependent multicomponent phosphorescence emissions in ClBDBT

Abstract

Quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) methods were applied to systematically investigate the temperature-dependent phosphorescence emission of dibenzo[b,d]thiophen-2-yl(4-chlorophenyl)methanone (ClBDBT) and its derivatives. The calculated temperature-dependent spectra on the lowest triplet state (T1) are in good agreement with the experimental observations, which means that the two-component white light emission should stem from the T1 state. The further MD simulations demonstrate the existence of two mesomerism structures at room temperature which can emit two lights simultaneously. The multi-component light emissions induced by mesomerism structures have advantages in balancing the distribution of excitons which could be beneficial to obtain pure white light along with stable Commission Internationale de l'Éclairage (CIE) coordinates. We hope this mesomerism concept can be further used to design new white light emitters based on room-temperature phosphorescence.

Graphical abstract: Mesomerism induced temperature-dependent multicomponent phosphorescence emissions in ClBDBT

Supplementary files

Article information

Article type
Edge Article
Submitted
31 iyl 2023
Accepted
16 avq 2023
First published
17 avq 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2023,14, 10096-10102

Mesomerism induced temperature-dependent multicomponent phosphorescence emissions in ClBDBT

Z. Qu, Y. Guo, J. Zhang and Z. Zhou, Chem. Sci., 2023, 14, 10096 DOI: 10.1039/D3SC03963C

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