中文摘要：

量化学药品技术被使用调查一系列结合的聚合物：poly (3-octylthien-2,5-ylene-co-pyrid-2,6-ylene )(p1 ) ， poly [pyrid-2,6-ylenebis (3-octylthien-2,5-ylene )](p2 ) 并且 poly [pyrid-2,5-ylene- 二度(3-octylthien-2,5-ylene )](p3 ) 包括轮流出现的过多的 3-alkylthiophene 和缺乏的连接元或连接帕拉的 pyridine 一半。他们的扎根的状态和激动的州的结构与密度被优化功能的理论 B3LYP 方法，和光性质被时间依赖者密度计算功能的理论(TD-DFT ) 和 ZINDO/S 方法。他们的 HOMO-LUMO 差距(H-L ) ，最低刺激精力(Eex ) ，电离潜力(IP ) 和电子亲密关系(EA ) 被外推获得那些到反的链长度的聚合物等于到零(1/n=0 ) 。计算结果证明 pyridylene 内容的减少增加了 HOMO 水平并且减少 LUMO 水平当帕拉连接进一步贡献了它时。IP 在顺序：p1 > p2 > p3 但是 EA 是：p1 < p2 < p3。另外， pyridylene 内容的减少和在 polythiophene 的脊梁的连接帕拉的 pyridylene 导致了缩小的精力差距和 bathochromic 吸收和排放山峰。

英文摘要：

Quantum-chemical techniques were applied to investigate a series of conjugated polymers： poly（3-octylthien-2,5-ylene-co-pyrid-2,6-ylene） （pl）, poly[pyrid-2,6-ylenebis（3-octylthien-2,5-ylene）] （p2） and poly[pyrid-2,5-ylenebis（3-octylthien-2,5-ylene）] （p3） comprising alternating n-excessive 3-alkylthiophene and n-deficient meta- or para-linked pyridine moieties. Their ground state and excited state structures were optimized with density functional theory B3LYP method, and the optical properties were calculated by the time-dependent density functional theory （TD-DFT） and ZINDO/S methods. Their HOMO-LUMO gaps （An-L）, the lowest excitation energies （Eex）, ionization potentials （IP） and electron affinities （EA） were obtained by extrapolating those of the polymers to the inverse chain length equal to zero （1/n=0）. The calculated results showed that the decrease of pyridylene content increased the HOMO level and decreased the LUMO level while the para-linkage further contributed to it. The IP are in the order： p1〉p2〉p3 but EA are： p1〈p2〈p3. In addition, the decrease of the pyridylene content and the para-linked pyridylene in the backbone of the polythiophene resulted in a narrowed energy gap and bathochromic absorption and emission peaks.