Abstract

RAYA, Angélica  and  MORA, Marco Antonio. Estudio ab initio de la estructura electrónica y conformacional de oligómeros de tiofeno. Rev. Soc. Quím. Méx [online]. 2000, vol.44, n.1, pp.29-36. ISSN 0583-7693.

In this work we discuss from a theoretical point of view the relationship between the electronic structure and the polythiophene backbone chemistry. We have obtained ab-initio geometry and electronic structure for oligomers of thiophene (n = 2 − 8) using a 6-31G(d) basis set at the Hartree-Fock-SCF level of theory. We have also calculated vertical ionization potentials and excitation energies. The oligomers shows a benzenoid structure, which was characterized by the C - C and C = C bond lengths with values of 1.462 and 1.352 Å respectively. The results obtained in our calculations allow us propose an oligomer with 6 rings as a representative model of oligothiophenes behaviour.

Keywords : Oligothiophenes; conjugated polymers; polymeric conductors.

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