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Structural, Electronic and Optical Properties of Multifunctional Iridium(III) and Platinum(II) Metallophosphors for Organic Light‐Emitting Diodes
Author(s) -
Ran Xueqin,
Feng Jikang,
Wong Waiyeung,
Ren Aimin,
Zhou Guijiang,
Sun Chiachung
Publication year - 2012
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201200273
Subject(s) - chemistry , oled , iridium , density functional theory , excited state , ground state , fluorene , time dependent density functional theory , platinum , moiety , molecular orbital , computational chemistry , photochemistry , atomic physics , molecule , stereochemistry , catalysis , organic chemistry , polymer , physics , layer (electronics)
An elaborated theoretical investigation on the optical and electronic properties of three fluorene‐based platinum(II) and iridium(III) cyclometalated complexes Pt‐a , Ir‐a and Ir‐b is reported. The geometric and electronic structures of the complexes in the ground state are studied with density functional theory and Hartree Fock approaches, while the lowest triplet excited states are optimized by singles configuration interaction (CIS) methods. At the time‐dependent density functional theory (TD‐DFT) level, molecular absorption and emission properties were calculated on the basis of optimized ground‐ and excited‐state geometries, respectively. The computational results show that the appearance of triphenylamino (TPA) moiety at the 9‐position of fluorene ring favors the hole‐creation and leads to red‐shifts of absorption and emission spectra. Moreover, Pt‐a and Ir‐b are nice hole‐transporting materials whereas Ir‐a has good charge‐transfer balance, which render them useful for the realization of efficient OLEDs (Organic Light‐Emitting Diodes).