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The possibility of grafting between conducting polymers, like polypyrrole (PPy) and polyaniline (PAn) , and insulating polymers, such as polybisphenol A carbonate (PC) and polyamide (PA), is studied via semi-empirical methods using the AM1 parametrization. Several experimental studies on the issue have previously revealed that a chemical interaction exists between the couples (PAn-PC, PpY-PC and PPy-PA) during the electrochemical synthesis of PAn and PPy in the insulating host matrices. Here we present additional theoretical evidence indicating that such grafting is possible, at least for small oligomers.

Several novel benzimidazole-3-oxide-1-oxyl radicals with substituents at 5 and/or 6 position were synthesized. The ESR analysis of nitrogen hyperfine coupling constants (hfccs) revealed that substituents at 5 and 6-position affect the spin density to greater extent than substituents on the phenyl ring at 2-position. Density functional theory calculations of nitrogen hfccs were performed using several different Pople type basis sets, as well as double and triple zeta quality individual gauge for localized orbital (IGLO-II, IGLO-III) and electron paramagnetic resonance (EPR-II, EPR-II) basis sets. Experimental and theoretical hfccs are compared.