Citation: TANG Shan-Shan, LIU Jun-Bo, CHEN Guang, JIN Rui-Fa. Theoretical Study on Electronic and Charge Transfer Properties of Oligo[8]thiophene and Its Circular, Hooped, and Helical Derivatives[J]. Chinese Journal of Structural Chemistry, ;2014, 33(1): 104-114. shu

Theoretical Study on Electronic and Charge Transfer Properties of Oligo[8]thiophene and Its Circular, Hooped, and Helical Derivatives

1.
a College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, China;
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b College of Life Sciences, Jilin Agricultural University, Changchun 130118, China;
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c College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China

Received Date: 27 May 2013
Available Online: 5 November 2013
Fund Project: Supported by the National Natural Science Foundation of China (No.21302062) (No.21302062)the Science Foundation for Young Teachers of Jilin Agricultural University (No.201219) (No.201219)

The novel linear, circular, hooped, and helical molecules based on oligo[8]thio-phene were theoretically studied for the applications of charge transfer devices. To investigate the influence of topology for oligo[8]thiophene derivatives, the geometry structures, frontier molecular orbital (FMO) energies, charge transport properties, and stability property were predicted by density functional theory methods. The calculated results reported herein show that the oligo[8]thiophene derivative with linear structure has smaller energy gap, and fused oligo[8]thiophene derivative with circular structure has the smallest reorganization energy among the designed molecules. We have also studied the stability properties of the designed molecules, and oligo[8]thiophene derivatives are more stable than the fused oligo[8]thiophene derivatives.
- oligo[8]thiophene derivatives,
- electronic property,
- charge transport property,
- stability property,
- topology
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