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

الموضوعات : Journal of the Iranian Chemical Research

Mohammed Bouachrine ¹ (Unité de Recherche sur les Macromolécules et Modélisation, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200, Errachidia, Maroc)
Kenza Hasnaoui ² (Unité de Recherche sur les Macromolécules et Modélisation, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200, Errachidia, Maroc)
Abdellatif Makayssi ³ (Unité de Recherche sur les Macromolécules et Modélisation, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200, Errachidia, Maroc)
Mohammed Hamidi ⁴ (Unité de Chimie Théorique Appliquée, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200, Errachidia, Maroc)

تاريخ الإرسال : 08 الخميس , جمادى الثانية, 1429 تاريخ التأكيد : 13 الإثنين , شوال, 1429 تاريخ الإصدار : 07 الجمعة , ذو الحجة, 1429

الکلمات المفتاحية: DFT, Carbazole, Geometrics, Electronic Properties,

ملخص المقالة :

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

المصادر:

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