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Acta Physico-Chimica Sinica  1994, Vol. 10 Issue (09): 825-829    DOI: 10.3866/PKU.WHXB19940911
Article     
A Theoretical Study on the Substituent Effect of Polythiophene
Zhou Chuan-Hua, Li Qi, Huang  Yuan-He, Liu Ruo-Zhuang
Department of Chemistry,Beijing Normal University,Beijing 100875
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Abstract  

We present a theoretical investigation of the electronic structure of some derivatives of poly-thiophene (PT), mainly poly (3-methylthiophene) (PMT), poly (3-ethylthiophene) (PET), poly(3-methoxythiophene) (PMOT), poly(3-cyanothiophene)(PCNT), poly (3,4-dimethyl thiophene) (PDMT), poly (3,4-dimethoxy thiophene)(PDMOT), poly (3,4-dicyanothiophene) (PDCNT), poly (3-methoxy-4-methylthiophene)(PMOMT), poly (3-methyl-4-cyanothiophene) (PMCNT) and poly (3-methoxy-4-cyanothiophene) (PMOCNT), by using SCF-CNDO/2-CO method. The goal is to discuss the influence of these substituents on the band structure of PT.
The calculated results showed that all of the 3-substituted PTs have coplanar configurations while the 3,4-disubstituted PTs will be nonplanar if the two substituents have a large steric hindrance (such as PDMT). From the band structures of these substituted PTs, we got the conclusions as follows:
1. The substitution of H atom by electron-donating or electron-withdrawing groups will make Eg narrower and the Ess of 3,4-disubstituted PTs are even narrower than those of 3-substituted PTs.
2. When the two substituents of the 3,4-disubstituted PTs have a large steric interaction with the S atoms of the neighbouring rings, such as poly (3,4-dimethylthiophene),its energy gap (Eg) will be much wider.
3. As the H atoms of 3 or 3, 4-position of PT are substituted by electron-donating groups, both of the I.P. and E.A. become lower, whereas by electron-withdrawing group, both of them become higher. So it is expected that the electron-donating group substituted PTs are favourable to p-type doping while the electron-withdrawing group substituted PTs to n-type doping.



Key wordsPoly-substituted thiophene      Effect of substituents      Self consisitent field crystal orbital      Electronic structure     
Received: 14 September 1993      Published: 15 September 1994
Corresponding Authors: Liu Ruo-Zhuang   
Cite this article:

Zhou Chuan-Hua, Li Qi, Huang Yuan-He, Liu Ruo-Zhuang. A Theoretical Study on the Substituent Effect of Polythiophene. Acta Physico-Chimica Sinica, 1994, 10(09): 825-829.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB19940911     OR     http://www.whxb.pku.edu.cn/Y1994/V10/I09/825

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