Electronic structures of donor-acceptor polymers based on polythiophene,polyfuran and polypyrrole |
| |
Authors: | A K Bakhshi Yoichi Yamaguchi Hiroki Ago Tokio Yamabe |
| |
Institution: | (1) Division of Molecular Engineering, Faculty of Engineering, Kyoto University, Sakyo-ku, 606-01 Kyoto, Japan;(2) Institute for Fundamental Chemistry, 34-4 Nishihiraki-cho, Takano, Sakyo-ku, 606 Kyoto, Japan;(3) Department of Chemistry, Panjab University, 160 014 Chandigarh, India;(4) Osaka R&D Laboratories, Sumitomo Electric Industries, Ltd., 1-1-3 Shimaya, Konohana-ku, 554 Osaka, Japan |
| |
Abstract: | Theoretical results on the geometric and electronic structures of some donor-acceptor polymers based on polythiophene (X=S), polyfuran (X=O) and polypyrrole (X=NH) were obtained, using a one-dimensional tight-binding self-consistent field crystal-orbital (SCF-CO) method at the MNDO-AM1 level of approximation. The repeat unit of these polymers consits of a bithiophene, furan or bipyrrole unit bridged by an electron-accepting group or. The optimized geometries of the polymers show a strong dependence on the nature of the electron donating group X. All the polymers studied are predicted to have band gap values ranging between 1 eV and 2 eV. An analysis of their -bond order data and of the patterns of their frontier orbitals shows they have benzenoid-like electronic structures. |
| |
Keywords: | Electron donor-acceptor moieties crystal orbitals polythiophene polyfuran polypyrrole |
本文献已被 SpringerLink 等数据库收录! |
|