EventsThe 10th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-10-01453
This submission belongs to the session g. Computational Chemistry of the event The 10th International Electronic Conference on Synthetic Organic Chemistry
Published date
30 Nov, 2006
Citation
K. Hasnaoui, H. Zgou, M. Bouachrine, M. Hamidi, K. Alimi, Prediction of Copolymerization Mechanism of Poly(vinyl)carbazole and 3-methylthiophene, in Proceedings of The 10th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2006, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-10-01453
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Prediction of Copolymerization Mechanism of Poly(vinyl)carbazole and 3-methylthiophene

K. Hasnaoui 1,2
H. Zgou 1,2
M. Bouachrine 1
M. Hamidi 2
K. Alimi 3
1. Unité de Recherche sur les Macromolécules & Modélisation, Département de Chimie, Faculté des Sciences et Techniques d’Errachidia, B.P 509 Boutalamine Errachidia, Morocco
2. Unité de Chimie théorique appliquée, Département de Chimie, Faculté des Sciences et Techniques d’Errachidia, B.P 509 Boutalamine Errachidia, Morocco
3. Laboratoire des Matériaux, Faculté des Sciences de Monastir, 5000 Monastir, Tunisia
Abstract
In order to explore polymers with precisly defined molecular architecture and to better explore structure-propertie relationships, spectroscopic results are combined with theoretical ones in order to describe the copolymerization mechanism of poly(vinyl)carbazole and 3-methylthiophene. The umpaired electron spin densities of radical cations are determined at the differents steps during the oligomerization using DFT calculations. The purpose is to propose an oligomer model that reflect properties of the copolymer (PVKMeT).
Keywords
conjugated polymers
PVK
DFT calculations
copolymerization mechanism
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