Mohammed Bouachrine

[ 1 ] - Computational study on geometric and electronic properties of 3.6-carbazole based conjugated polymers

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 a...