Insights from QM/MM-ONIOM calculations: the TADF phenomenon of phenanthro[9,10-d]imidazole-anthraquinone in the solid state-Reference-Cited by-同舟云学术

Insights from QM/MM-ONIOM calculations: the TADF phenomenon of phenanthro[9,10-d]imidazole-anthraquinone in the solid state

Published:2021 Issue:36 Volume:23 Page:20218-20229
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Huixue¹^ORCID,Wang Xiaofeng¹,Yuan Kun¹,Lv Lingling¹,Li Zhifeng¹

Affiliation:

1. School of Chemical Engineering and Technology, Tianshui Normal University, Tianshui, Gansu 741001, China

Abstract

The QM/MM technique is employed to study the TADF phenomenon of a near-infrared molecule (PIPAQ) in aggregation state, the calculated results can prove the steric hindrance effect from the surrounding molecules.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00578B

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5. Deep-Red to Near-Infrared Thermally Activated Delayed Fluorescence in Organic Solid Films and Electroluminescent Devices

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