Theoretical Studies on the Electronic Structure and Spectra Properties of 1,1-Dimethyl-2,5-diaryl-3,4-diphenylsilole

Chem. J. Chinese Universities

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Theoretical Studies on the Electronic Structure and Spectra Properties of 1,1-Dimethyl-2,5-diaryl-3,4-diphenylsilole

CHANG Qing¹, WU Shui-Xing¹, KAN Yu-He², YANG Shuang-Yang¹, TENG Yun-Lei¹, YANG Guo-Chun¹, SU Zhong-Min¹*

1. Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024, China;
2. Department of Chemistry, Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Teachers College, Huaian 223300, China

Received:2007-05-09 Revised:1900-01-01 Online:2008-05-10 Published:2008-05-10
Contact: SU Zhong-Min

Abstract

Abstract: The ground states and low-lying excited states of the four silole derivatives are fully optimized with the density functional theory-B3LYP and configuration interaction singles(CIS). On the basis of the geometries, we computed the ionization potentials(P_I), electron affinities(E_A), reorganization energies, and other energies. And we obtained the absorption and emission spectra with time-dependent density functional theory(TD-DFT) calculation on the ground states and excited states, respectively. The results for the four derivatives are studied in comparison to each other. Then we analyzed the varieties of the energies and the spectra, and explain that pyspy can act as electron injection material, and assign that the hole transfer material can be achieved based on prspr, finally point out that thsth and fusfu can act as emitting materials in bulk state.

Key words: Silole, Density functional theory, Absorption spectrum, Luminescent efficiency

CLC Number:

O641

TrendMD:

CHANG Qing¹, WU Shui-Xing¹, KAN Yu-He², YANG Shuang-Yang¹, TENG Yun-Lei¹, YANG Guo-Chun¹, SU Zhong-Min¹*. Theoretical Studies on the Electronic Structure and Spectra Properties of 1,1-Dimethyl-2,5-diaryl-3,4-diphenylsilole[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Studies on the Electronic Structure and Spectra Properties of 1,1-Dimethyl-2,5-diaryl-3,4-diphenylsilole

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