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Información tecnológica

On-line version ISSN 0718-0764


CUADRO, Walter J; ENSUNCHO, Adolfo E  and  LOPEZ, Jesús M. Theoretical Study of The Electroconductive Properties of Oligomers 4H-[1,2,4]-Triazole. Inf. tecnol. [online]. 2013, vol.24, n.3, pp.15-24. ISSN 0718-0764.

A series of oligomers of 2 to 30 rings of the compound 4H-[1,2,4]-triazole, were computationally studied at  level 6-31G(d) in order to evaluate their electro-conductive properties and contribute to design of novel electron carrier polymers (n-type). The band-gap predicted for polymer by extrapolation approach adopted a binomial-fitting scheme of second order, showed good agreement with experimental data. Also, the theoretical calculations show that doping processes improved the conduction in oligomers and polymers (1/n = 0), obtaining band-gap of 0.095 eV for n-type and 0.017eV for p-type respectively. It was found that the C-N, N-N and C-C bond lengths in the oligomers are strongly distorted in the charged state, implying the partial loss of aromaticity on triazole ring, probably caused by the formation of quinoid-like structures.

Keywords : conducting polymers; oligomers; triazole; band-gap; quinoid-like structures.

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