Theoretical Investigation for the Electronic Structure and Electronic Spectrum of F-substituted Pt(Ⅱ) Complexes

Chem. J. Chinese Universities

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Theoretical Investigation for the Electronic Structure and Electronic Spectrum of F-substituted Pt(Ⅱ) Complexes

LIU Xiao-Dong^1,2, FENG Ji-Kang^1,2*, REN Ai-Min¹, YANG Bing³, XU Hai³

1. State Key Laboratory of Theoretical and Computational Chemistry, Instutute of Theoretical Chemistry, Jilin University, Changchun 130021;
2. College of Chemistry,
3. State Key Laboratory of Supramolecular Structure and Material, Jilin University, Changchun 130012, China

Received:2007-01-02 Revised:1900-01-01 Online:2008-03-10 Published:2008-03-10
Contact: FENG Ji-Kang

Abstract

Abstract: The ground state, excited-state and electronic spectra in the Pt(Ⅱ)complexes, an important phosphorescent material, are studied with density functional theory(DFT)B3LYP/LanL2DZ. The low-energy absorptions are all assigned as the mixture of MLCT [d(Pt)→π*(ppy)] and LLCT [π(phenyl)→π*(ppy) or π(2,4-pentanedionato-O,O)→π*(ppy)]. It is found that F-substitutions in(2-phenylpyridinato-N,C2’) platinum(Ⅱ)(2,4-pentanedionato-O,O) result in the decrease of both HOMO and LUMO energies. Significantly, the HOMO-LUMO bandgap of F-substituent at the 2th or 4th position of phenyl in Pt complex is found to be increased, as a result its absorption and emission spectra are greatly blue-shifted. It provides an approach to control the emission color of Pt complexes by changing the substituents and their positions.

Key words: F-Substituted Pt(Ⅱ) complexes, Molecular orbital analysis, Energy level control, Electronic spectra

CLC Number:

O641

TrendMD:

LIU Xiao-Dong^1,2, FENG Ji-Kang^1,2*, REN Ai-Min¹, YANG Bing³, XU Hai³. Theoretical Investigation for the Electronic Structure and Electronic Spectrum of F-substituted Pt(Ⅱ) Complexes[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Investigation for the Electronic Structure and Electronic Spectrum of F-substituted Pt(Ⅱ) Complexes

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