A theoretical investigation on the thermally activated delayed fluorescence characteristics of the isomers of DTCBPy.

Fluorescence Fluorescent Dyes / chemistry Isomerism Models, Theoretical Molecular Conformation Molecular Structure Spectrum Analysis
Fluorescence radiative rate Frontier molecular orbital Singlet-triplet energy splitting Thermally activated delayed fluorescence

Journal

Journal of molecular graphics & modelling
ISSN: 1873-4243
Titre abrégé: J Mol Graph Model
Pays: United States
ID NLM: 9716237

Informations de publication

Date de publication:
01 2019
Historique:
received: 02 07 2018
revised: 02 10 2018
accepted: 03 10 2018
pubmed: 26 10 2018
medline: 20 2 2020
entrez: 26 10 2018
Statut: ppublish

Résumé

It has been reported that 3, 5-bis(3,6-di-tert-butyl-9H-carbazol-9-yl)-phenyl)(pyridin-4-yl)meth (DTCBPy) is an efficient thermally activated delayed fluorescence (TADF) molecule. We designed a series of the isomeric molecules (2-5) of DTCBPy (1) by changing the position of nitrogen atom in the acceptor and the substituent position of donor units. The highest occupied molecular orbitals (HOMO) of 1-5 are all delocalized over the donor units, and the lowest unoccupied molecular orbitals (LUMO) are located on the acceptor unit. As expected from frontier molecular orbital analysis, the singlet-triplet energy splitting (ΔE

Identifiants

DOI: 10.1016/j.jmgm.2018.10.002 PMID: 30359858
pubmed: 30359858
pii: S1093-3263(18)30477-7
doi: 10.1016/j.jmgm.2018.10.002
pii:
doi:

Substances chimiques

Fluorescent Dyes 0

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

125-131

Informations de copyright

Copyright © 2018 Elsevier Inc. All rights reserved.

Auteurs

Jun-Ling Jin (JL)

Hunan Province Cooperative Innovation Center for the Construction & Development of Dongting Lake Ecological Economic Zone, College of Chemistry and Materials Engineering, Hunan University of Arts and Science, Changde, 415000, Hunan, PR China.

Ying Gao (Y)

Jilin Engineering Normal University, Changchun, 130052, PR China.

Yun Geng (Y)

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, PR China. Electronic address: gengy575@nenu.edu.cn.

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Classifications MeSH

questionsmedicales.fr › Phénomènes physiques › Phénomènes optiques › Fluorescence › A theoretical investigation on the thermally...
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questionsmedicales.fr › Phénomènes chimiques › Phénomènes de chimie organique › Isomérie › A theoretical investigation on the thermally...
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › A theoretical investigation on the thermally...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › A theoretical investigation on the thermally...
questionsmedicales.fr › Phénomènes chimiques › Structure moléculaire › A theoretical investigation on the thermally...
questionsmedicales.fr › Techniques d'investigation › Techniques de chimie analytique › Analyse spectrale › A theoretical investigation on the thermally...