物理化学学报 >> 2008, Vol. 24 >> Issue (01): 37-40.doi: 10.1016/S1872-1508(08)60003-0

研究论文 上一篇    下一篇

基于噻吩和亚苯基合成的新物质的结构和电子性质

ZGOU Hsaine; HAMIDI Mohamed; LERE-PORTE Jean-Pierre; SEREIN-SPIRAU Francoise; BOUACHRINE Mohammed   

  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
  • 收稿日期:2007-07-31 修回日期:2007-10-11 发布日期:2008-01-05
  • 通讯作者: HAMIDI Mohamed; BOUACHRINE Mohammed E-mail:lrmm_fste@yahoo.fr; bouachrine@gmail.com; bouachrine@fste-umi.ac.ma

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

ZGOU Hsaine; HAMIDI Mohamed; LERE-PORTE Jean-Pierre; SEREIN-SPIRAU Francoise; BOUACHRINE Mohammed   

  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:2007-07-31 Revised:2007-10-11 Published:2008-01-05
  • Contact: HAMIDI Mohamed; BOUACHRINE Mohammed E-mail:lrmm_fste@yahoo.fr; bouachrine@gmail.com; bouachrine@fste-umi.ac.ma

摘要: 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 good candidates for opto-electronic applications.

关键词: Conjugated polymer, Thiophene-phenylene, DFT, Electronic property

Abstract: 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 good candidates for opto-electronic applications.

Key words: Conjugated polymer, Thiophene-phenylene, DFT, Electronic property