Вплив одноатомних однозарядних іонів на фізико-хімічні властивості поліаніліну

Abstract

In the paper was carried out a calculation of electronic structure for the molecular clusters of fulloxidized, half-reduced and full-doped forms of polyaniline (PANI) with full optimization of their geometrical parameters by using semi-empiric quantum-chemical MO LCAO method in the PM3 approximation. It was shown that the electrons of destabilized valency shells of 4-coordinated nitrogen cations and anion-dopants make the main contribution to increasing the electronic conductivity of fulldoped form of PANI. It was determined the mechanism of electronic conductivity and swelling for PANI reduced form.