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Effect of ligands on the photoluminescence performance of Ir(III) complexes: A theoretical exploration
Advanced Materials Research Vols. 798-799 (2013) pp 219-222

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canoe8013: 金幣+10, ★★★★★最佳答案 2013-11-14 10:40:19

Accession number:
20134416917853
Title: Effect of ligands on the photoluminescence performance of Ir(III) complexes: A theoretical exploration
Authors:    Zhang, Jian Po1 ; Jin, Li1 ; Jin, Xing1 ; Sun, Xiu Yun1 ; Bai, Fu Quan2
Author affiliation: 1 School of Chemical and Pharmaceutical Engineering, Jilin Institute of Chemical Technology, Jilin 132022, China
2 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin UniVersity, Changchun 130023, China
Corresponding author:    Sun, X. Y. (zhangjp725@126.com)
Source title: Advanced Materials Research
Abbreviated source title: Adv. Mater. Res.
Volume: 798
Monograph title: Advances in Applied Science and Industrial Technology
Issue date: 2013
Publication year: 2013
Pages: 219-222
Language: English
ISSN:    10226680
ISBN-13:    9783037858417
Document type: Conference article (CA)
Conference name: 2013 International Forum on Materials Science and Industrial Technology, IFMSIT 2013
Conference date: August 30, 2013 - September 1, 2013
Conference location: Qingdao, China
Conference code:    100412
Sponsor: Education Department of Shandong Province; Qingdao University; Qingdao Science Culture Communication Co., Ltd; Test and analysis of association of Qingdao; Faculty of Chemical Engineering Universiti Teknologi Mara; et al
Publisher: Trans Tech Publications Ltd, Kreuzstrasse 10, Zurich-Durnten, CH-8635, Switzerland
Abstract: A series of iridium(III) complexes (C^N)2Ir(Pic) (C^N = Phi(1), Ppi(2), Mpfpi(3), and Cpfpi(4) have been investigated theoretically to explore their electronic structures and spectroscopic properties. The calculate bond lengths of Ir-N and Ir-O in the ground state agree well with the corresponding experimental results. At the TD-DFT and PCM levels, 1-4 give rise to absorptions at 359, 360, 348, and 335 nm and phosphorescent emissions at 454, 469, 441, and 425 nm, respectively. The transitions of 1-4 are all attributed to { [d(Ir)+π(C^N)]&rarr [π*(C^N) or π*(Pic)]} charge transfer. It is shown that the emissions are significantly dominated by the metal participating in the frontier molecular orbitals and affected by the C^N ligands. © (2013) Trans Tech Publications, Switzerland.
Number of references: 5
Main heading:    Ligands
Controlled terms:    Electronic structure  -  Iridium  -  Molecular orbitals
Uncontrolled terms:    Frontier molecular orbitals  -  Ir complexes (III)  -  Iridium complex  -  OLED  -  PBE0 functional  -  Phosphorescent emission  -  Photoluminescence performance  -  Spectroscopic property
Classification code:    547.1 Precious Metals -  801.4 Physical Chemistry -  931.1 Mechanics
DOI: 10.4028/www.scientific.net/AMR.798-799.219
Database: Compendex
Compilation and indexing terms, © 2013 Elsevier Inc.

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