Comparative Kinetic Monte Carlo study of the Sulfinyl and Dithiocarbamate Precursor Route toward Highly Regioregular MDMO-PPV

Abstract

A comparative kinetic Monte Carlo (kMC) modeling study is presented for the synthesis of poly(2-methoxy-5-(3,7-dimethyloctyloxy)-1,4-phenylenevinylene) (MDMO-PPV) via the sulfinyl and dithiocarbamate (DTC) precursor route. The sulfinyl precursor route allows a much faster polymerization toward highly regioregular and high molar mass MDMO-PPV starting from non-equimolar amounts of the isomeric sulfinyl premonomers. In the DTC precursor route, the polymerization can be started from a single dithiocarbamate premonomer and a higher yield can be reached. In contrast, synthesis of highly regioregular MDMO-PPV via the sulfinyl precursor route requires separation of the isomeric premonomers after their synthesis and before polymerization.