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采用基于密度泛函理论的计算方法,研究了苯胺低聚物及盐酸、对甲苯磺酸掺杂苯胺低聚物的几何结构和电子结构.结果表明,质子酸掺杂使苯胺低聚物分子链上醌环中C-C单、双键交替的性质被削弱,同时链间C=N键长明显增大.掺杂位上链间C-N-C键角增大,相邻环间的扭转角减小,分子链的共面性有所改善.与盐酸掺杂对比,对甲苯磺酸掺杂更利于电子从环内向链间转移,理论上可更好地改善聚苯胺材料的导电性能.
The geometrical and electronic structures of aniline oligomers and hydrochloric acid, p-toluenesulfonic acid-doped aniline oligomers were studied by means of density functional theory calculations.The results showed that the proton acid doping led to the formation of aniline oligomer chains In the quinone ring, the nature of CC single and double bond alternation is weakened, while the bond length of C = N between chains increases obviously. The bond angle between the doping chains increases and the twist angle between adjacent rings decreases. The coplanarity of chain is improved.Compared with hydrochloric acid doping, p-toluenesulfonic acid doping is more conducive to the transfer of electrons from the ring to the chain, theoretically better conductive properties of polyaniline material.