Quantum Chemical Study on the Energy Level Structure of Thiophene Oligomers

Abstract

Abstract: Thiophene-based monodispersed linear π-conjugated oligomers with a well-defined chemical structure are the subject of considerable current interest related to their potential applications as active material in organic electronics and photonic devices in molecular electronics. In this paper,we have investigated two series of EDOT oligomers,in which EDOT moieties have been inserted either as a median bis-{EDOT} core or and external end groups by quantum chemical calculations. Their absorption spectral peaks,the frontier molecular orbitals HOMO and LUMO were calculated by using the semi-experiential method AM1 and PM3. It is indicated that the changing tendency of the calculated results is in good agreement with the experimental observations.

Key words: Thiophene-based oligomers, Quantum chemical calculations, Energy level structure

CLC Number:

O641

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YANG Guo-Bo, ZHOU Yin-Hua, TIAN Wen-Jing, ZHOU Xin, PAN Qing-Jiang, REN Ai-Min. Quantum Chemical Study on the Energy Level Structure of Thiophene Oligomers[J]. Chem. J. Chinese Universities, 2004, 25(6): 1104.

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Quantum Chemical Study on the Energy Level Structure of Thiophene Oligomers

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