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The self-doping process of high conductive polymer depends mainly upon the existence of substituent. Therefore by using quantum chemistry MNDO method, taking methyl, methyl carboxyl group and methyl sulphonic group as an example, we carry out geometric optimizing to the structures of substituted polypyrrole and polythiophene. Their energy bands and charge distribution are calculated by using EHMACC/CO...
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 structures and charge distribution or three systems have been studied by means of EHMACC/CO program. The self-doping...
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