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Series of blue phospho‐iridium complexes with m‐filled phenyl imidazole ligands studied by density functional theory and time‐dependent density functional theory
Author(s) -
Song MingXing,
Chi HaoYuan,
Xi GuoQing,
Lü Peng,
He KeChuan,
Qin ZhengKun,
Zhang YongLing,
Lü ShiQuan,
Zhang HongJie
Publication year - 2020
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.4052
Subject(s) - iridium , chemistry , phosphorescence , density functional theory , biphenyl , imidazole , time dependent density functional theory , photochemistry , stereochemistry , computational chemistry , fluorescence , organic chemistry , catalysis , physics , optics
A series of blue phosphorescent heteroleptic cyclometalated Ir (III) complexes with mesitylphenyl‐imidazole ligands for organic light‐emitting devices are investigated theoretically to explore their electronic structures, spectroscopic properties, and application value for organic light‐emitting devices. FCNIr, (FCN) 2 Ir(tpip), (FCN) 2 Ir(acac), (CN) 2 Ir(tpip), (CN) 2 Ir(acac), and CNIr are investigated with density functional theory approaches, where, for (FCN) 2 Ir(acac), FCN denotes 2,4‐difluorobiphenyl3‐carbonitrile and acac denotes acetylacetonate; for (FCN) 2 Ir(tpip), tpip denotes tetraphenylimido‐diphosphonate); and for (CN) 2 Ir(acac) and (CN) 2 Ir(tpip), CN denotes biphenyl‐3‐carbonitrile.