Title of article :
Computational study on geometric and electronic properties of 3.6-carbazole based conjugated polymers
Author/Authors :
Hasnaoui, Kenza Unité de Recherche sur les Macromolécules et Modélisation - Faculté des Sciences et Techniques - Maroc , Makayssi, Abdellatif Unité de Recherche sur les Macromolécules et Modélisation - Faculté des Sciences et Techniques - Maroc , Hamidi, Mohamed Unité de Chimie Théorique Appliquée - Faculté des Sciences et Techniques - Errachidia , Maroc , Bouachrine, Mohammed Unité de Recherche sur les Macromolécules et Modélisation - Faculté des Sciences et Techniques - Maroc
Abstract :
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
Keywords :
Carbazole , DFT , Geometrics , Electronic properties
Journal title :
Astroparticle Physics
