Correlation structure–properties of poly(3-methyl-thiophene) (P3MTh) synthesized using TiCl4 as an oxidant

Poly(3-methyl-thiophene) (P3MTh) is synthesized via oxidative coupling of the basic monomer using TiCl4 as oxidant in chloroform medium. Experimental analyses (infrared, optical absorption measurements and thermal analysis) are combined with theoretical calculations, based on Density Functional Theory (DFT), not only to confirm the polymer formation but also to predict the final structure of the resulting compound. Furthermore, the relationship between structure–property is carried out.

► Chemical oxidative polymerization of 3-methyl-thiophene with TiCl4.
► A well defined structure via 2,5 cross-linking was obtained.
► Use of DFT to predict the oligomerization mechanism of P3MTh.
► Optical and vibrational properties are reproduced based on model compound.