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Citation: Z U Hsaine, HAMIDI Mohamed, LERE-PORTE Jean-Pierre, SEREIN-SPIRAU Francoise, BOUACHRINE Mohammed. Structural and Electronic Properties of New Materials Based on Thiophene and Phenylene[J]. Acta Physico-Chimica Sinica, ;2008, 24(01): 37-40. doi: 10.1016/S1872-1508(08)60003-0 shu

Structural and Electronic Properties of New Materials Based on Thiophene and Phenylene

1.
Unite de Recherche sur les Macromolecules et Modelisation, Facultedes Sciences et Techniques, B. P. 509 Boutalamine, 52000, Errachidia, Maroc; Unitede Chimie Theorique Appliquee, Facultedes Sciences et Techniques, B. P. 509 Boutalamine, 52000, Errachidia, Maroc; Heterochimie Moleculaire et Macromoleculaire, UMR CNRS 5076, Ecole Nationale Superieure de Chimie de Montpellier, 8 Rue de l’Ecole Normale, 34296 Montpellier, Cedex 05, France

Received Date: 31 July 2007
Available Online: 20 November 2007

Theoretical study on the geometries and electronic properties of new conjugated compounds based on thiophene and phenylene was carried out. The theoretical ground-state geometries and electronic structures of the studied molecules were obtained using the density functional theory (DFT) method at B3LYP level with 6-31G(d) basis set. The electronic properties were determined by ZINDO/s, CIS/3-21G(d), and TD//B3LYP/3-21G(d) calculations performed on the B3LYP/6-31(d) optimized geometries. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials were discussed. The results of this study indicate how the electronic properties can be tuned by the backbone ring or side group and suggest these compounds as od candidates for opto-electronic applications.
- Conjugated polymer,
- Thiophene-phenylene,
- DFT,
- Electronic property
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