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Prediction of Copolymerization Mechanism of Poly(vinyl)carbazole and 3-methylthiophene
Published: 30 November 2006 by MDPI in The 10th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
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