Toufik, H. and Bouzzine, S.M. and Ninis, O. and Lamchouri, F. and Aberkane, M. and Hamidi, M. and Bouachrine, M. (2012) Opto-electronic properties and molecular design of new materials based on pyrrole studied by DFT. Research on Chemical Intermediates, 38 (7). pp. 1375-1388.

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In this work, we investigate oligopyrroles and derivatives, which serve as models for corresponding polymers. In order to discuss these materials, we carried out DFT calculations and used DFT methods to calculate ground state electronic structures. We are particularly interested in exploring the potential of several substituent groups as electron donors with numerous ties to electronic materials by exploring and comparing the energies of HOMO, LUMO, Gap energies, and structural properties. Results are discussed in comparison with the properties of the doped oligomers. The theoretical ground-state geometry and electronic structure of the studied molecules were obtained by the DFT method at B3LYP level with 6-31G(d) basis set. The opto-electronic properties of these materials were determined by ZINDO/s and TD//B3LYP/6-31G(d) calculations performed on the B3LYP/6-31(d) optimized geometries. The results of this study demonstrate how electronic properties can be tuned by the backbone ring or side group and suggest these compounds as good candidates for opto-electronic applications. © Springer Science+Business Media B.V. 2011.

Item Type: Article
Uncontrolled Keywords: Basis sets; Conjugated oligomer; DFT calculation; DFT method; Electron donors; Electronic materials; Gap energy; Ground state electronic structure; Ground state geometry; Molecular design; Oligopyrrole; Oligopyrroles; Optimized geometries; Optoelectronic applications; Optoelectronic properties; ZINDO/S, Density functional theory; Electronic structure; Ground state; Molecular modeling; Oligomers, Electronic properties
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45

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