Effect of secondary ligands' size on energy transfer and electroluminescent efficiencies for a series of europium(III) complexes, a density functional theory study

Physical Chemistry Chemical Physics : PCCP
Xiao-Na LiHong-Jie Zhang

Abstract

In this paper, a quantum chemistry method was used to investigate the effect of different sizes of substituted phenanthrolines on absorption, energy transfer, and the electroluminescent performance of a series of Eu(TTA)(3)L (L = [1,10] phenanthroline (Phen), Pyrazino[2,3-f][1,10]phenanthroline (PyPhen), 2-methylprrazino[2,3-f][1,10]phenanthroline(MPP), dipyrido[3,2-a:2',3'-c]phenazine(DPPz), 11-methyldipyrido[3,2-a:2',3'-c]phenazine(MDPz), 11.12-dimethyldipyrido[3,2-a:2',3'-c]phenazine(DDPz), and benzo[i]dipyrido[3,2-a:2',3'-c]phenazine (BDPz)) complexes. Absorption spectra calculations show that different sizes of secondary ligands have different effects on transition characters, intensities, and absorption peak positions. The larger secondary ligands DPPz, MDPz, DDPz and BDPz lead to incomplete energy transfer from the triplet states of ligands to the (5)D(0) of the Eu(3+) ion compared with smaller ones (PyPhen and MPP) due to their lower S(1) or T(1) state energy levels than that of TTA or (5)D(0) of Eu(3+). "Small polaron" stabilization energy (SPE) results reveal that electron trapping is the dominant electroluminescence (EL) mechanism in these materials due to their lower LUMO energies than 4,4'-N,N'-dicarbazolebiphenyl ...Continue Reading

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Citations

Nov 9, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Yue WangZhiqiang Zhang
Apr 28, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Katharina ButschMarco Romanski
Mar 2, 2018·Journal of Molecular Modeling·Chunyang LiBaozhong Han
Nov 13, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Makarii I KozlovValentina V Utochnikova
Nov 5, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Lu ChenLi-Rong Lin
Feb 11, 2014·Journal of Chemical Theory and Computation·Claudio GrecoUgo Cosentino
Apr 21, 2011·The Journal of Physical Chemistry. a·Alexandra Ya FreidzonMichael V Alfimov
Aug 13, 2015·The Journal of Physical Chemistry Letters·Hai-Fang LiSheng-Gui He

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