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Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing

Organic host–guest doped materials exhibiting the room temperature phosphorescence (RTP) phenomenon have attracted considerable attention. However, it is still challenging to investigate their corresponding luminescence mechanism, because for host–guest systems, it is very difficult to obtain single...

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Autores principales: Lei, Yunxiang, Yang, Junfang, Dai, Wenbo, Lan, Yisha, Yang, Jianhui, Zheng, Xiaoyan, Shi, Jianbing, Tong, Bin, Cai, Zhengxu, Dong, Yuping
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8132935/
https://www.ncbi.nlm.nih.gov/pubmed/34040727
http://dx.doi.org/10.1039/d1sc01175h
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author Lei, Yunxiang
Yang, Junfang
Dai, Wenbo
Lan, Yisha
Yang, Jianhui
Zheng, Xiaoyan
Shi, Jianbing
Tong, Bin
Cai, Zhengxu
Dong, Yuping
author_facet Lei, Yunxiang
Yang, Junfang
Dai, Wenbo
Lan, Yisha
Yang, Jianhui
Zheng, Xiaoyan
Shi, Jianbing
Tong, Bin
Cai, Zhengxu
Dong, Yuping
author_sort Lei, Yunxiang
collection PubMed
description Organic host–guest doped materials exhibiting the room temperature phosphorescence (RTP) phenomenon have attracted considerable attention. However, it is still challenging to investigate their corresponding luminescence mechanism, because for host–guest systems, it is very difficult to obtain single crystals compared to single-component or co-crystal component materials. Herein, we developed a series of organic doped materials with triphenylamine (TPA) as the host and TPA derivatives with different electron-donating groups as guests. The doped materials showed strong fluorescence, thermally activated delayed fluorescence (τ: 39–47 ms), and efficient room temperature phosphorescence (Φ(phos): 7.3–9.1%; τ: 170–262 ms). The intensity ratio between the delayed fluorescence and phosphorescence was tuned by the guest species and concentration. Molecular dynamics simulations were used to simulate the molecular conformation of guest molecules in the host matrix and the interaction between the host and guest molecules. Therefore, the photophysical properties were calculated using the QM/MM model. This work provides a new concept for the study of molecular packing of guest molecules in the host matrix.
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spelling pubmed-81329352021-05-25 Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing Lei, Yunxiang Yang, Junfang Dai, Wenbo Lan, Yisha Yang, Jianhui Zheng, Xiaoyan Shi, Jianbing Tong, Bin Cai, Zhengxu Dong, Yuping Chem Sci Chemistry Organic host–guest doped materials exhibiting the room temperature phosphorescence (RTP) phenomenon have attracted considerable attention. However, it is still challenging to investigate their corresponding luminescence mechanism, because for host–guest systems, it is very difficult to obtain single crystals compared to single-component or co-crystal component materials. Herein, we developed a series of organic doped materials with triphenylamine (TPA) as the host and TPA derivatives with different electron-donating groups as guests. The doped materials showed strong fluorescence, thermally activated delayed fluorescence (τ: 39–47 ms), and efficient room temperature phosphorescence (Φ(phos): 7.3–9.1%; τ: 170–262 ms). The intensity ratio between the delayed fluorescence and phosphorescence was tuned by the guest species and concentration. Molecular dynamics simulations were used to simulate the molecular conformation of guest molecules in the host matrix and the interaction between the host and guest molecules. Therefore, the photophysical properties were calculated using the QM/MM model. This work provides a new concept for the study of molecular packing of guest molecules in the host matrix. The Royal Society of Chemistry 2021-04-05 /pmc/articles/PMC8132935/ /pubmed/34040727 http://dx.doi.org/10.1039/d1sc01175h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Lei, Yunxiang
Yang, Junfang
Dai, Wenbo
Lan, Yisha
Yang, Jianhui
Zheng, Xiaoyan
Shi, Jianbing
Tong, Bin
Cai, Zhengxu
Dong, Yuping
Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing
title Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing
title_full Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing
title_fullStr Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing
title_full_unstemmed Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing
title_short Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing
title_sort efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8132935/
https://www.ncbi.nlm.nih.gov/pubmed/34040727
http://dx.doi.org/10.1039/d1sc01175h
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