Journal of Applied Chemical Research, 10, 29-37 (2009) ISSN : 2008-3815 Theoretical Study on the Structure and Electronic Properties of New Materials Based on Thiophene and Oxadiazole M. Bouachrine 1,2* M. Hamidi 1 , S. M. Bouzzine 1 , H. Taoufik 2 1 URMM/UCTA, Faculté des Sciences et Techniques, Université Moulay Ismail, B. P. 509 Boutalamine, Errachidia, Maroc. 2 UCA, Faculté Polydisiplinaire de TAZA, Université Sidi Mohamed Benabdellah, B. P. 1223 Taza Gare, Maroc. *bouachrine@gmail.com (Received 05 Mar. 2009; Final version received 15 Jul. 2009) Introduction Heterocyclic conjugated oligomers, especially those from thiophene family have been widely studied for 10 years due to their excellent electronic, optical and electronic properties [1, 2]. Oligothiophenes are a promising class of semi-conductors and many of them have been employed in Light -emitting diodes [3-5], as well as in p-channel FETs [6-8]. On the other hand the oligomers based on mixed heterocyclic compounds in which electron-donating units coexist with electron- withdrawing ones in the polymer main chain were studied [7]. 1.4.4- oxadiaozole considered as an important five-membred compound among the large heterocyclic families, has been studied as excellent candidate for material applications during the past years due to its excellent thermal, chemical stabilities and high photoluminescence quantum yields [8]. Numerous examples of oxadiazole-based compound have been applied as electron- transporting materials [9] in OLEDS. On the other hand, examples of 1, 3, 4-oxadiaozole Abstract Theoretical study on the geometries and electronic properties of new conjugated compound based on thiophene and oxadiazole was carried out. 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 electronic properties were determined by ZINDO/s, CIS/6-31G (d) and TD//B3LYP/6-31G (d) calculations were 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 are discussed. The results of this study demonstrated how the electronic properties can be tuned by the backbone ring or side group and suggest these compounds as good candidates for opto-electronic applications. Keywords: Conjugated polymers, Thiophene, Oxadiazole, DFT, Electronic properties. Archive of SID www.SID.ir