Abstract
AbstractIt has been recently reported that a simple chemical oxidation of 3‐alkoxy‐4‐methylthiophenes leads to highly regioregular polymers with enhanced electrical and optical properties. A joint experimental and theoretical study on different alkyl‐, alkylthio‐, and alkoxy‐substituted thiophenes and bithiophenes has revealed a strong correlation between the distribution of the unpaired electron π‐spin density in the oxidized starting compounds and the regionchemical structure of the resulting polymers. In particular, these calculations have clearly indicated that an asymmetric reactivity of the oxidized monomers or dimers at the 2‐ and 5‐positions can lead to polymers with a high head‐to‐tail content. This theoretical tool should be useful for the future design of regioregular and nonregioregular polymers from chemical or electrochemical oxidative polymerization reactions.
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