Theoretical Studies of Electronic Structures, Electronic Spectra and Substituent Effect in Cyclometalated Phenylpyridine Ir(Ⅲ) Complex and Its Derivatives Using Density Functional Theory

Abstract

Abstract: The ground state and electronic spectra in the Ir(Ⅲ) complex Ir(ppy)₃[where ppy=2-phenylpyridine], an important phosphorescent material, and its derivatives were studied by using density functional theory(DFT) B3LYP/LanL2dz in programme Gaussian 98. The effects of substituted groups on energies and gaps of HOMO-LUMO were discussed. It is found that electron-withdrawing substituent(-CN) makes both orbital energies and gaps of HOMO-LUMO decrease, whereas electron-releasing substituent(-OCH₃) makes orbital energies increase and gaps of HOMO-LUMO relatively unvaried.

Key words: Ir(ppy)₃, Ground state configuration, MO analysis, Energies control, Electronic spectrum

CLC Number:

O641

TrendMD:

LIU Xiao-Dong, REN Ai-Min, FENG Ji-Kang, YANG Li, YANG Bing, SUN Chia-Chung . Theoretical Studies of Electronic Structures, Electronic Spectra and Substituent Effect in Cyclometalated Phenylpyridine Ir(Ⅲ) Complex and Its Derivatives Using Density Functional Theory[J]. Chem. J. Chinese Universities, 2004, 25(12): 2295.

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Theoretical Studies of Electronic Structures, Electronic Spectra and Substituent Effect in Cyclometalated Phenylpyridine Ir(Ⅲ) Complex and Its Derivatives Using Density Functional Theory

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