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Density functional theory and time‐dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand
Author(s) -
Song MingXing,
Hao ZhaoMin,
Wu ZhiJian,
Song ShuYan,
Zhou Liang,
Deng RuiPing,
Zhang HongJie
Publication year - 2013
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.3179
Subject(s) - density functional theory , iridium , chemistry , oled , time dependent density functional theory , excited state , singlet state , series (stratigraphy) , computational chemistry , photochemistry , atomic physics , physics , catalysis , organic chemistry , paleontology , layer (electronics) , biology
A series of heteroleptic cyclometalated Ir(III) complexes for organic light‐emitting diodes (OLEDs) application have been investigated theoretically to explore their electronic structures and spectroscopic properties. The geometries, the electronic structures, the lowest‐lying singlet absorptions and triplet emissions of Ir(dfppy) 2 (tpip), Ir(tfmppy) 2 (tpip), and theoretically designed models of Ir(ppy) 2 (tpip) were investigated with the density functional theory (DFT)‐based approaches, where ppy = 2‐phenylpyridine, dfppy = 4,6‐difluorophenylpyridine, tfmppy = 4‐trifluoromethylphenylpyridine, and tpip = tetraphenylimidodiphosphinate. Their structures in the ground and their excited states have been optimized at the DFT/Becke 3‐parameter Lee Yang Parr (B3LYP)/Los Alamos National Laboratory 2‐double‐z (LANL2DZ) and time‐dependent DFT/B3LYP/LANL2DZ levels, and the lowest absorptions and emissions were evaluated at B3LYP and M062X level of theory, respectively. Furthermore, the energy transfer mechanism together with the advantage of low efficiency roll‐off for these complexes also can be analyzed here. Copyright © 2013 John Wiley & Sons, Ltd.