摘要
Polyacene (PAS), polypyridinopyridine (PPyPy) obtained by substitution of -N = for -CH = in PAS, and paracyanogen (Pc) molecules have been studied using quantum chemistry MNDO, 1D tight-binding CNDO/2-CD methods. The analyses of the energy band structures indicate that the substitution of N atoms changes the molecular structures and increases the activity points of electrophilic or nucleophilic doping, but intrinsical conductivity is not improved.
Polyacene (PAS), polypyridinopyridine (PPyPy) obtained by substitution of -N = for -CH = in PAS, and paracyanogen (Pc) molecules have been studied using quantum chemistry MNDO, 1D tight-binding CNDO/2-CD methods. The analyses of the energy band structures indicate that the substitution of N atoms changes the molecular structures and increases the activity points of electrophilic or nucleophilic doping, but intrinsical conductivity is not improved.
