Study of self-doping conductive properties of different oxidized states of poly-3-(2-ehtane carboxylate) pyrrole

Poly-3-(2-ethane carboxylate) pyrrole is a kind of water-soluble self-doping conductive polymer material. In this paper, its three geometric structures of reduced state, half-oxidized state and oxidized state, have been optimized by using the quantum chemistry MNDO program. The energy band structrues and charge distribution of three system have been studied by means of EHMACC/CO program. The self-doping conductive properties are explored in terms of the calculated results.