The influence of different substituent on polymer self-doping conductive property

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 program, and the influence of difference substituent on their conductivity and charge distribution is studied.