The study on self-doping conductive property of different oxidized state poly-3-(2-ethane carboxylate)pyrrole

Summary form only given. The different geometric structures of poly-3-(2-ethane carboxylate)pyrrole of reduced state (a), half-oxidized state (b) and oxidized state(c), have been optimized by using the quantum chemistry MNDO program. The energy band structures and charge distribution of the systems have been studied by means of EHMACC-CO program. The self-doping conductive property was explored in terms of the calculation results.