In:
New Journal of Chemistry, Royal Society of Chemistry (RSC), Vol. 47, No. 17 ( 2023), p. 8131-8138
Abstract:
By means of density functional theory and time-dependent density functional theory, the radiative and non-radiative decay processes of a series of iridium( iii ) complexes are investigated to explore the role of N-heterocyclic moieties in chelating ligands. In this investigation, the emission properties and phosphorescent quantum yields are explored with the aid of emission wavelengths, natural transition orbitals (NTO), spin–orbit coupling (SOC) matrix elements, radiative decay rate constants and photodeactivation mechanisms. The calculated results indicate that different five-member N-heterocyclic moieties in chelating ligands can cause an obvious effect on the emission wavelengths of iridium( iii ) complexes. For the five-member N-heterocyclic moieties in chelating ligands, the O and S substituents in N-heterocyclic moieties could realize the very low radiative decay constants because of the low 3 MLCT character in the emission state. Moreover, the N atom substituent is beneficial for facilitating the radiative decay process and substituents at the ortho - and meta -position can lead to a larger 3 MLCT character compared to that of the N substituent at the para -position in the case of six-member N-heterocyclic moieties. Furthermore, the various five-member N-heterocyclic moieties can tune the energy barriers between the 3 ES and 3 MC excited states, which is beneficial for controlling the temperature-dependent decay processes. Therefore, according to our investigation, choosing suitable N-heterocyclic moieties in the chelating ligand is beneficial for obtaining phosphorescent emitters with high efficiencies.
Type of Medium:
Online Resource
ISSN:
1144-0546
,
1369-9261
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2023
detail.hit.zdb_id:
1472933-7
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