The DFT study and opto-electronic properties
of copolymers based on thiophene and phenylene
H. Zgou1,2, M. Hamidi1*, M. Bouachrine2*, K. Hasnaoui1,2
1Unité de Chimie Théorique Appliquée (UCTA). Université Moulay Ismaïl , Faculté des Sciences et Techniques,
B.P. 509 Boutalamine, Errachidia, Maroc
2 Unité de Recherche sur les Macromolécules et Modélisation (URMM), Université Moulay Ismaïl
Faculté des Sciences et Techniques, B.P. 509 Boutalamine, Errachidia, Maroc
* Corresponding author. E-mail: email@example.com
Received: 08 October 2005; revised version accepted: 29 June 2006
Conjugated polymers based on thiophene and phenylene, have been gaining a large interest because of their numerous applications. In this work, we use quantum chemical calculations in order to study electronic structure, molecular geometry and torsional potential of TP, 2CH3TP and 2OCH3TP where TP is thiophene-phenylene. These properties have been predicted using HF, MP2 and DFT calculations with 6-31G* basis set. The first aim is to propose a functional able to describe the properties of the parent polymer. The second aim is to investigate the substitution effect on the above mentioned properties.
Keywords: Conjugated polymers; Conformational analysis; DFT; Thiophene-phenylene; Electronic properties.