Electronic structures of donor-acceptor polymers based on polythiophene, polyfuran and polypyrrole
Electronic structures of donor-acceptor polymers based on polythiophene, polyfuran and polypyrrole
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基于聚噻吩、聚呋喃和聚吡咯的供体-受体聚合物的电子结构
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
T. Yamabe
中科院分区：
文献类型：
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作者：
A. Bakhshi;Y. Yamaguchi;H. Ago;T. Yamabe
使用一维紧束缚自洽场晶体轨道（SCF-CO）方法在MNDO-AM1近似水平上获得了一些基于聚噻吩（X=S）、聚呋喃（X=O）和聚吡咯（X=NH）的给体-受体聚合物的几何和电子结构的理论结果。这些聚合物的重复单元由通过电子接受基团桥接的联噻吩、呋喃或联吡咯单元组成。聚合物的优化几何形状显示出对电子给体基团 X 的性质的强烈依赖性。所有研究的聚合物预计具有 1 eV 至 2 eV 之间的带隙值。对它们的 π 键序数据和前沿轨道模式的分析表明它们具有类苯环的电子结构。
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 π-bond order data and of the patterns of their frontier orbitals shows they have benzenoid-like electronic structures.