Citation: H. Zgou, S. M. Bouzzine, S. Bouzakraoui, M. Hamidi, M. Bouachrine. Theoretical study of structural and electronic properties of oligo(thiophene-phenylene)s in comparison with oligothiophenes and oligophenylenes[J]. Chinese Chemical Letters, ;2008, 19(1): 123-126. doi: 10.1016/j.cclet.2007.10.011 shu

Theoretical study of structural and electronic properties of oligo(thiophene-phenylene)s in comparison with oligothiophenes and oligophenylenes

H. Zgou ^a,b, ,
S. M. Bouzzine ^a,b ,
S. Bouzakraoui ^a,b ,
M. Hamidi ^b ,
M. Bouachrine ^a

a Unité de Recherche sur les Macromolécules et Modélisation, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200 Errachidia, Morocco;
b Unité de Chimie Théorique Appliquée, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200 Errachidia, Morocco

Received Date: 23 July 2007

Fund Project: This work has been supported by the AUF organization(Ref.63/3PS589).The authors are grateful to the "Association Marocaine des Chimistes The ´oriciens(AMCT)" for their pertinent help.

In this work, a quantum-chemical investigation on the structural and opto-electronic properties of oligo(thiophene-phenylene)(4TP) is carried out. The results are discussed in comparison with the properties of corresponding oligothiopbene (8T) and oligophenylene (8P). As the opto-elcctronic properties of this type of conducting polymers are governed by their electronic band gap, we shall also present a comparison among HOMO, LUMO and band gap energies of these three materials.
- Conjugated polymers,
- Oligothiophene,
- Oligopheuylene,
- Oligo(thiopbenc-phcnylene),
- DFT
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