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

► 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. Poly(3-methyl-thiophene) (...

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Bibliographic Details
Published in:Synthetic metals 2012-11, Vol.162 (19-20), p.1724-1730
Main Authors: Khalifa, I. Ben, Ayachi, S., Zaidi, B., Bouachrine, M., Mabrouk, A., Alimi, K.
Format: Article
Language:English
Subjects:
Applied sciences
Electronic structure
Exact sciences and technology
Force constants
Infrared
Organic polymers
Physicochemistry of polymers
Polymers with particular properties
Preparation, kinetics, thermodynamics, mechanism and catalysts
Spin density
Thiophene
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Summary:► 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. 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.
ISSN:0379-6779
1879-3290
DOI:10.1016/j.synthmet.2011.04.026