水分子与聚苯胺间氢键的形成对电子性质的影响

用量子化学SCF-LCAO-MO AM1方法, 对于水分子与聚苯胺(PAn)间氢键体系进行了结构优化, 从理论上系统地研究了聚苯胺分子链不同位置形成氢键的可能性以及成键方式。运用晶体轨道EHMACC方法, 对具有不同氢键结构的PAn体系进行了能带结构计算, 揭示了水分子存在和氢键的形成对PAn掺杂导电性能的贡献。氢键形成后, 能带结构变化表明有利于导电能力的提高。

Formation of hydrogen bond between polyaniline and water and its influence on conductive properties

By using quantum chemistry SCF-LCAO-MO AM1 method, the structures of hydrogen-bond system of polyaniline (PAn) and water are optimized. The energy bands of PAn. With different H-bond positions are calculated means of EHMO-CO method. The influences of the existence of water and formation of H-bond on the electronic properties of PAn are revealed, which indicates that conducting ability will rise after H-bond forming.