Abstract

ANAYA GIL, Jorge Luis et al. Theoretical evaluation of the electronic and structural properties that affect the electrical conductivity in furan-thiophene copolymers. Rev.Colomb.Quim. [online]. 2019, vol.48, n.2, pp.40-45.  Epub June 26, 2019. ISSN 0120-2804.  https://doi.org/10.15446/rev.colomb.quim.v48n2.78807.

There has been great scientific and technological interest in the use of mono-substituents of furan and thiophene as conducting polymers due to their multiple applications such as OLED, optical amplifiers and nanotechnology, among others. For this, the purpose of this work was to study the theoretical aspects that affect the electroconductive properties of this type of molecules. The structural and electronic properties that influence the conductivity of mono substituted-furan-thiophene copolymers were determined theoretically. The effect of using carboxyl, methyl, hydroxyl, cyano, and fluoride groups as substituents on the carbon C3 and C10 of each heterocycle was observed. The energy difference between the LUMO and the HOMO (band gap, Eg) and the ionization potential (IP) were calculated from the geometries optimized in DFT for the neutral, anion and cation state. The PI and Eg of the copolymers were obtained by extrapolating the values of the oligomer a (1/N) and a chain of infinite length (1/N=0) for which a linear correlation was obtained (R=0.99). This correlation is maintained throughout all the adjustment models of each copolymer analyzed in the study.

Keywords : oligomers; band gap; ionization potential; HOMO; LUMO.

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