نوع مقاله : مقاله علمی پژوهشی
نویسندگان
1 دانشکده شیمی، دانشگاه صنعتی شاهرود، سمنان، ایران
2 دانشکده شیمی، دانشگاه دامغان، سمنان، ایران
چکیده
کلیدواژهها
موضوعات
عنوان مقاله [English]
نویسندگان [English]
The study of oxidation potential and electronic properties of conducting polymers are very important for designing new material with improved properties. The current study focused on the electrochemical information about potential electrode of pyrrole (Py) oligomers, nPy: n = 2-8, as well as their structural and electronic properties. Computational chemistry based on DFT calculations were used to determine an accurate standard oxidation potential (E_ox^°) for the nPy with respect to the calomel reference electrode in the aqueous and non-aqueous solutions. A nice agreement between the predicted and available experimental redox potential was obtained with an average absolute deviation of 0.016 V. A good linear correlation with both the HOMO level and the ionization potential were obtained for the E_ox^° values. Additionally, an estimated E_ox^° value of 0.21 V vs. SCE was obtained for poly(Py) in THF. The simulated current-voltage (IV) curves revealed an increase in the conductivity of nPy chains as the length of oligomer increasing. Based on the analysis of the band gap from the TD-DFT spectral results, a high ease of charge transport was observed for long oligomer chains. Poly(Py) films were synthesized electro-chemically by the direct anodic oxidation of pyrrole in an aqueous solution via cyclic voltammetry (CV) technique. It was found that the oxidation potential for oligo(Py) chains decreases through the growing polymer during the electro-polymerization.
کلیدواژهها [English]
)