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Intrinsic properties of conducting polymers, such as oxidation potential and band gap, are very important for designing new materials with improved properties. Computational chemistry offers suitable tools capable of predicting these quantities. This work presents electrochemical information about accurate oxidation potentials of oligothiophenes and polymer band gap. These are compared to theoretical predictions based on electronic structure calculations at Density Functional Theory levels, coupled with self‐consistent reaction field. All computational protocols gave a qualitative prediction of the experimental trend. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2011

ABSTRACT:The initiation of the electrochemical growth of polythiophene thin films was studied by X-ray photoelectron spectroscopy (XPS), electron probe micro analysis (EPMA), and mainly by scanning electron microscopy (SEM). The films were deposited on SnO 2 -coated glass in a classical three-electrode cell. Depositions were done under pure argon atmosphere. Two electrolytes were tested, tetrabutyl ammonium hexafluorophosphate (Bu 4 NPF 6 ) and tetramethylammonium hexafluorophosphate (Me 4 NPF 6 ) in anhydrous acetonitrile. The effect of the electrolyte, and monomer and electrolyte concentration, on the film properties were visualized. These results are discussed with the help of the other characterization techniques. It is shown that for optimum concentration (0.05M monomer and 0.05M electrolyte), two processes are active, one three-dimensional (3D) and one two-dimensional (2D). When the monomer concentration is increased, a third 3D contribution is presently active. When the electrolyte concentration increases, there is some electrolyte crystal precipitation on the synthesized polymer films.