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A Theoretical Investigation on the Thermally Activated Delayed Fluorescence Characteristics of the Isomers of DTCBPy

A Theoretical Investigation on the Thermally Activated Delayed Fluorescence Characteristics of the Isomers of DTCBPy

Jun-Ling Jin, Ying Gao, Yun Geng

J Mol Graph Model. 2019 Jan;86:125-131.

PMID: 30359858

Abstract:

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 (ΔEST) values of 1-5 are in a small range from 0.087 to 0.147 eV, indicating the easy realization of reverse intersystem crossing from the lowest triplet to singlet excited states. However, the structural modification has a significant influence on the fluorescence radiative rate (kr), which varies from 3.49× 106 to 2.04 × 107 s-1 for 1-5. This work is expected to provide valuable information for synthesizing highly efficient TADF materials based on DTCBPy.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP1850369764	DTCBPy		1850369-76-4	Price

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