Quantum Chemical Investigation for Electronic Structure and Spectrum of F-substituted Alq3 Derivatives: An Approach to Blue Luminescence of Alq3 Derivatives

Chem. J. Chinese Universities

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Quantum Chemical Investigation for Electronic Structure and Spectrum of F-substituted Alq₃ Derivatives: An Approach to Blue Luminescence of Alq₃ Derivatives

LIU Xiao-Dong^1,2, REN Ai-Min¹, FENG Ji-Kang^1,2, YANG Li¹, XU Hai^2,3, SHI Min-Min⁴, SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,
2. College of Chemistry,
3. Key Laboratory for Supramolecular Structure and Material of Ministry of Education, Jilin University, Changchun 130023, China;
4. State Key Laboratory of Silicon Materials, Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China

Received:2006-01-09 Revised:1900-01-01 Online:2006-11-10 Published:2006-11-10
Contact: FENG Ji-Kang

Abstract

Abstract: The ground state and electronic spectra in F-substituted Alq₃ derivatives [q=8-hydroxyquinoline], an important electroluminescent material, are studied by using density functional theory(DFT) B3LYP/6-31G in programme Gaussian 03. The effect of substituted position in Alq₃ on their energies, HOMO-LUMO gap and the electronic spectrum are discussed. It is found that F-substitutions in Alq₃ resulted in the decrease of both HOMO and LUMO energies, and the degree of such decrease in energy of HOMO and LUMO levels is dependent on the F-substituted position. Significantly, the HOMO-LUMO bandgap of 6-FAlq₃ is found to be increased, as a result, its absorption and emission spectra are greatly blue-shifted. The results obtained from the theoretical investigation was in agreement with the experimental ones, providing an approach to obtain the important blue luminescence Alq₃ derivatives.

Key words: Alq₃, Effect of F-substitution, Ground state configuration, Molecular orbital analysis, Energy control, Electronic spectra

CLC Number:

O641

TrendMD:

LIU Xiao-Dong^1,2, REN Ai-Min¹, FENG Ji-Kang^1,2, YANG Li¹, XU Hai^2,3, SHI Min-Min⁴, SUN Chia-Chung¹. Quantum Chemical Investigation for Electronic Structure and Spectrum of F-substituted Alq₃ Derivatives: An Approach to Blue Luminescence of Alq₃ Derivatives[J]. Chem. J. Chinese Universities, doi: .

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Quantum Chemical Investigation for Electronic Structure and Spectrum of F-substituted Alq₃ Derivatives: An Approach to Blue Luminescence of Alq₃ Derivatives

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