Structural studies of polythiophenes

Date

1996-03-15

Author

Kilic, GB
Toppare, Levent Kamil
Yurtsever, E

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A theoretical investigation of the electronic structures of the oligomers of thiophene (T) and their derivatives, namely, 2-methylthiophene (2MT), 3-methylthiophene (3MT), 2-cyanothiophene (2CT) and 3-cyanothiophene (3CT), are presented. The most stable forms of the monomer, dimer, trimer and tetramers are obtained by the semi-empirical quantum mechanical methodology using AM1 parametrization. All possible binding sites are investigated in order to understand the bonding in polythiophenes. The 3-substituted molecules form dimers which lie nearly at trans-planar positions but 2CT and 2MT favor cis conformations. The activation energies between these structures and local minima change from 0.2 to 1.8 kcal/mol. Methyl- and cyano-substituted polythiophenes favor linear growth mechanisms. The branching requires 3-6 kcal/mol per substitution. Polythiophenes seem to form fairly flexible chains as understood from the relatively low rotational barriers.

Subject Keywords

Polythiophene, Structure, Theoretical study

URI

https://hdl.handle.net/11511/40682

Journal

SYNTHETIC METALS

DOI

https://doi.org/10.1016/0379-6779(95)03560-5

Collections

Department of Chemistry, Article

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Citation Formats

G. Kilic, L. K. Toppare, and E. Yurtsever, “Structural studies of polythiophenes,” SYNTHETIC METALS, pp. 19–25, 1996, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/40682.