Density functional theory (B3LYP/6-31G*) study of oligothiophenes in their aromatic and polaronic states
- 作者：Si Mohamed Bouzzine ; Saï ; d Bouzakraoui ; Mohammed Bouachrine and Mohamed Hamidi
- 关键词：Oligothiophenes ; Neutral state ; Polaronic state ; Bridging effect ; DFT
- 刊名：Journal of Molecular Structure ; THEOCHEM
- 出版年：2005
- 期刊代码：63_01661280
- 类别：ch
- 出版时间：2005
- 卷：726
- 期：1-3
- 页码：271-276
- 文件大小：211 K
摘要
In this paper, we report a theoretical study of oligothiophenes (from the dimer to the octamer) in their neutral and oxidized states based on DFT (B3LYP/6-31G*) calculations and focusing the discussion on the influence of chain length on conformational and optoelectronic properties. The bridging effect by CH2, SiH2, C
O and CC(CN)2 on the optoelectronic properties of the octamer will then be investigated. The obtained results are close to available experimental ones. While structural parameters of neutral oligomers do not change significantly, the oligomers become planar and show a quinoidal character after oxidation. The bridging by CC(CN)2 significantly decreases the octamer's band gap.
O and CC(CN)2 on the optoelectronic properties of the octamer will then be investigated. The obtained results are close to available experimental ones. While structural parameters of neutral oligomers do not change significantly, the oligomers become planar and show a quinoidal character after oxidation. The bridging by CC(CN)2 significantly decreases the octamer's band gap.