Orbital - Vol. 13 No. 4 - July-September 2021
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The Effect of Substitution and Polymerization of 2,7-Divinylcarbazole-benzo-bis-thiadiazole on Optoelectronic Properties: A DFT Study

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  • Mohamed Jabha,
  • Abdellah Elalaoui,
  • Abdellah Jarid,
  • El Houssine Mabrouk
Mohamed Jabha
Laboratory of chemical-physical, environmental and materials sciences, Moulay Ismail University of Meknes, Faculty of Sciences and Technics, Errachidia
Abdellah Elalaoui
Laboratory of chemical-physical, environmental and materials sciences, Moulay Ismail University of Meknes, Faculty of Sciences and Technics, Errachidia
Abdellah Jarid
Department of Chemistry, Cadi Ayyad University, Faculty of Sciences Semlalia, Av. My Abdellah, BP 2390 Marrakech
El Houssine Mabrouk
1. Laboratory of Materials Engineering for the Environment & Natural Resources, Department of Chemistry, Faculty of Sciences and Technics, BP 509 Boutalamine, Errachidia, Moulay Ismail University Meknes 2.Laboratory of Engineering, organometallic, Molecular and Environment, Faculty of Sciences, University Sidi Mohamed Ben Abdellah, Fez
Published October 5, 2021
Keywords
  • Copolymer; 2,7-Divinylcabazole; Benzo-bis-thiadiazole; B3LYP/6-31G (d, p); NBO; Gap energy
How to Cite
(1)
Jabha, M.; Elalaoui, A.; Jarid, A.; Mabrouk, E. H. The Effect of Substitution and Polymerization of 2,7-Divinylcarbazole-Benzo-Bis-Thiadiazole on Optoelectronic Properties: A DFT Study. Orbital: Electron. J. Chem. 2021, 13, 291-300.

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Abstract

In this work, we present the study of the conjugated copolymers 2,7-divinylcabazole and benzo-bis-thiadiazole, by the DFT method using the base B3LYP/6-31G (d, p). To evaluate the properties of these systems, we performed structural optimization without geometric restriction. The NBO analysis was obtained by an energy calculation of the DFT-B3LYP method under the atomic base 6-31G (d, p) from the optimized geometries. Calculations of vibratory frequencies of all the structures studied show that they have minima (all frequencies are positive) on the TPES. In order to study the electronic and optical properties, we calculated the HOMO and LUMO energy levels as well as the band gap (Gap energy). The absorption wavelengths of each system were calculated by the TD-DFT method at the functional level WB97XD under the atomic base 6-31G (d, p).

DOI: http://dx.doi.org/10.17807/orbital.V13I4.1580

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