Theoretical Studies on the Structural and Optoelectronic Properties of F-Substituted Silole Derivatives

Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11): 2274.

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Theoretical Studies on the Structural and Optoelectronic Properties of F-Substituted Silole Derivatives

YANG Gui-Xia^1,2, HUANG Zong-Hao^1*, YANG Pei-Pei¹, XIN Yi¹, JIANG Zi-Jiang¹, ZHANG Lian-Ji¹

1. Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
2. College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, China

Received:2008-11-05 Online:2009-11-10 Published:2009-11-10
Contact: HUANG Zong-Hao. E-mail: huangzh295@nenu.edu.com
Supported by:
国家自然科学基金(批准号: 20774017)资助.

Abstract

Abstract:

The geometrical and optoelectronic properties of 1,1-dimethy-2,3,4,5-tetraphenylsiole(PSP) and its eight F-substituted derivatives were investigated via Density Functional Theory(DFT) method at B3LYP/6-31(d) level. Calculation results show that the F-substitution′s position on side chain plays a key role on the geometric and optoelectronic properties of PSP. In addition, the increase of the substitutions′ number can enhance the related effects. Substitutions on ortho and para positions will bring significant impact on the molecular configurations. An increase of HOMO-LUMO energy gap and a blue-shift spectrum can be observed after substitution. Substitutions on meta positions show an obvious induction and electron withdrawing effects .At the same time, LUMO energy level decreases and the increase of electron affinity are favorable for the electron injection.

Key words: Silole derivative; F-Substituent; Organic light-emitting diode; Electron affinity; Density func-tional theory

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YANG Gui-Xia, HUANG Zong-Hao*, YANG Pei-Pei, XIN Yi, JIANG Zi-Jiang, ....... Theoretical Studies on the Structural and Optoelectronic Properties of F-Substituted Silole Derivatives[J]. Chem. J. Chinese Universities, 2009, 30(11): 2274.

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Theoretical Studies on the Structural and Optoelectronic Properties of F-Substituted Silole Derivatives

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