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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1994,Vol.10>> Issue(09)>> 825-829     doi: 10.3866/PKU.WHXB19940911         中文摘要
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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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.



Keywords: Poly-substituted thiophene   Effect of substituents   Self consisitent field crystal orbital   Electronic structure  
Received: 1993-09-14 Accepted: 1994-03-17 Publication Date (Web): 1994-09-15
Corresponding Authors: Liu Ruo-Zhuang Email:


Cite this article: Zhou Chuan-Hua, Li Qi, Huang Yuan-He, Liu Ruo-Zhuang. A Theoretical Study on the Substituent Effect of Polythiophene[J]. Acta Phys. -Chim. Sin., 1994,10 (09): 825-829.    doi: 10.3866/PKU.WHXB19940911
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95. Yang Sheng-Yong, Xiao Shen-Xiu, Chen Tian-Lang.Studies on the Electronic Structure and Catalytic Properties of Heteropoly Anion (NiV13O38)7-[J]. Acta Phys. -Chim. Sin., 1994,10(12): 1071-1074
96. Li Qing-Ming, Fang De-Cai, Fu Xiao-Yuan.Theoretical Studies on the Elimination Reaction of Alkyl Fluorides-1[J]. Acta Phys. -Chim. Sin., 1994,10(05): 434-437
97. Li Qing-Ming, Fang De-Cai, Fu Xiao-Yuan.Theoretical Study on the Substituent Effect of the Elimination of Hydrogen Fluoride from Ethyl Fluoride-2[J]. Acta Phys. -Chim. Sin., 1994,10(01): 12-14
98. Dong Nan; Zhu Long-Guan; Wu Nian-Ci.Electronic Structure and Chemical Bond of Complex La(NO3)3·bipy·2H2O·(B-15-C-5)[J]. Acta Phys. -Chim. Sin., 1993,9(02): 252-255
99. Ni Min; He Li-Ming; Jin Qian-Yuan; Liu Hong-Lin.DV-Xα Cluster Calculations of Local Electronic Structure for Amorphous Co-B Alloy[J]. Acta Phys. -Chim. Sin., 1992,8(04): 550-554
100. Li Le-Min.The Electronic Structure of [Nd(SSCNH2)4]- A Model Anion of an Organosulphur-Coordinated Lanthanide Compled[J]. Acta Phys. -Chim. Sin., 1992,8(01): 10-17
101. Li Wen-Ge; Zhang Jian-Heng; Liu Zhi-Jie.The Ultraviolet and Fluorescence Spectra of 8-Substituted Styryl-10,10-Dimethyl-10H-Pyrido [1,2-a] Indolium Salts[J]. Acta Phys. -Chim. Sin., 1991,7(06): 725-729
102. Chen Xue-An; Fu Heng; Tang You-Qi; Zhu Min-Hui; Xu Jiang.Effect of Structural Mudulation on Electronic Structure of Bi2Sr2CuO6[J]. Acta Phys. -Chim. Sin., 1991,7(04): 396-399
103. Ye Yuan-Jie.On The Relationship Between the Electronic Structures and the Activities of Proteins——Theory and Calculation Method[J]. Acta Phys. -Chim. Sin., 1991,7(03): 257-259
104. Liu Guang-Hua; Li Le-Min; Xu Guang-Xian; Liang Zhen-Xuan.Study on the Electronic Structure of Five Coordinate Iron-Sulfur Clusters with Two Irons[J]. Acta Phys. -Chim. Sin., 1991,7(01): 64-71
105. PEI Lei, ZHANG Gui-Ling, SHANG Yan, SUN Cui-Cui, GAN Tian.Silicon Bridge Tuned Electronic Structures and Transport Properties of Polymetallocenes[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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