Analele UniversităŃii din Bucureşti – Chimie (serie nouă), vol 19 no. 1, pag. 35 – 44 © 2010 Analele UniversităŃii din Bucureşti EXPERIMENTAL AND QUANTUM CHEMICAL INVESTIGATION OF NEW ELECTROLUMINESCENT MATERIAL BASED ON THIOPHENE, PHENYLENE AND ANTRACENE M. Bouachrine  , O. Benaqqa , , H. Toufik  , M. Hamidi  , J.-P. Lère-Porte  , F. Serein-Spirau  and A. Amine  abstract: In this paper, we first report, the synthesis and physical properties of a recent soluble polymer based on thiophene, phenylene and antracene. Then, we present a detailed DFT study based on B3LYP/6-31G* of geometrical structures and electronic properties of this copolymer. Calculated results are compared with experimental data and based on such comparison. We try first, to propose an oligomer model, and then to obtain a qualitative understanding of the properties of copolymer. key words: Conjugated polymers; thiophene-phenylene; antracene; DFT; electronic properties. received: May 29, 2010 accepted: June 25, 2010 I. Introduction Organic materials based on conjugated molecules have gained much interest as a novel class of semi-conductors and are frequently studied thanks to their promising opto electronic properties [1]. One of the most important factors of controlling physical properties is the band gap, which is a current topic of research. Polymers with a low band gap are, in particular, desired in optoelectronic applications such as LEDS and solar cells [2]. Ones of the most important conjugated polymers which allow a very flexible structure and promising properties are polythiophene and polyphenylene. Copolymers containing both phenylene and thiophene units have also proved to be of interest in combining the properties associated with the two different conjugated rings [3]. These copolymers represent a very interesting class of materials and exhibit a strong fluorescence when  UMIM, Faculté Polydisciplinaire de Taza, Université Sidi Mohamed Ben Abdellah, B.P.1223/Taza Gare, Maroc, corresponding author e-mail: bouachrine@gmail.com  LCBAE, Département de chimie, Faculté des Sciences de Meknes, Université Moulay Ismail, B.P. 4010 Beni M'hamed, Meknes, Morocco  URMM/UCTA, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200, Errachidia, Maroc  Hétérochimie Moléculaire et Macromoléculaire, UMR CNRS 5076, Ecole Nationale Supérieure de Chimie de Montpellier, 8, Rue de l’Ecole Normale, 34296 Montpellier, Cedex 05, France Department of Physical Chemistry 4-12 Regina Elisabeta Blvd, District 3, Bucharest phone: +40-21-3143508; fax: +40-21-3159249 pISSN: 1220-871X eISSN: 1844-0401 ARS DOCENDI PUBLISHING HOUSE Sos. Panduri 90, District 5 Bucharest phone/fax: +40-21-4102575 e-mail: arsdocendi@yahoo.com