Computational study on geometric and electronic properties of 3.6-carbazole based conjugated polymers
محورهای موضوعی : Journal of the Iranian Chemical ResearchMohammed Bouachrine 1 , Kenza Hasnaoui 2 , Abdellatif Makayssi 3 , Mohammed Hamidi 4
1 - Unité de Recherche sur les Macromolécules et Modélisation, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200, Errachidia, Maroc
2 - Unité de Recherche sur les Macromolécules et Modélisation, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200, Errachidia, Maroc
3 - Unité de Recherche sur les Macromolécules et Modélisation, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200, Errachidia, Maroc
4 - Unité de Chimie Théorique Appliquée, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200, Errachidia, Maroc
کلید واژه: DFT, Carbazole, Geometrics, Electronic Properties,
چکیده مقاله :
In this work, we present firstly a study based on the calculation of the local spin densities of radical cations, which is known as a good measure of reactivity for coupling reactions, to obtain a theoretical basis for the one-step formation of poly(3.6-carbazole) and derivatives. Then we detail a DFT theoretical study of the geometric and electronic properties of oligomers based on carbazole and other conjugated monomers. These results will be compared with the experimental ones and with works realized by other authors
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