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Proceedings Paper

Electronic structure and spectroscopic property of a novel iridium(III) complex with an ancillary ligand 2-(4-trifluoromethyl -2-hydroxylphenyl)benzothiazole
Author(s): Liping Lei; Yuying Hao; Wenhao Fan; Bingshe Xu
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Paper Abstract

Iridium (III) complexes with 2-phenylpyridine (ppy) have been demonstrated as a promising phosphorescence dopant in organic light emitting diodes (OLEDs). For most iridium (III) complexes, there exist the strong spin-orbit coupling between π-orbitals of cyclometalated ligand and 5d orbital of centric iridium. In this paper, using Gussian 03 program we will study a novel iridium (III) complex (ppy)2Ir(4-TfmBTZ) with ppy as cyclometalated ligands and 2-(4-trifluoromethyl-2-hydroxylphenyl)benzothiazole (4-TfmBTZ) as ancillary ligand. The results showed that the spin-orbit coupling occurs between not only ppy and iridium atom but also 4-TfmBTZ and iridium atom in this complex. The geometries, electronic structures of ground and the lowest-lying triplet excited state and spectroscopic properties of this iridium (III) complex were calculated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT).The highest occupied molecular orbital is dominantly localized on Ir atom and 4-TfmBTZ ligand while the lowest unoccupied molecular orbital largely resides on 4-TfmBTZ ligand. The triplet lowest-lying transition is attributed to Ir-to-4-TfmBTZ charge-transfer (3MLCT) transition while the sub-low-lying transitions are assigned to 3MLCT transition of Ir(ppy)2 fragment. The lowest unoccupied orbital of (ppy)2 Ir(4-TfmBTZ) is 4-TfmBTZ-localized instead of ppy-localized and thus the transition nature and phosphorescent color of this new Ir(III) complex is changed to ancillary-controlled.

Paper Details

Date Published:
PDF: 8 pages
Proc. SPIE 7852, LED and Display Technologies, 78520Z; doi: 10.1117/12.869839
Show Author Affiliations
Liping Lei, Taiyuan Univ. of Technology (China)
Yuying Hao, Taiyuan Univ. of Technology (China)
Wenhao Fan, Taiyuan Univ. of Technology (China)
Bingshe Xu, Taiyuan Univ. of Technology (China)


Published in SPIE Proceedings Vol. 7852:
LED and Display Technologies
Gang Yu; Yanbing Hou, Editor(s)

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