苯胺及掺杂态苯胺低聚物结构的密度泛函理论研究

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.

Density functional theory study of the structures of Oligoaniline

A comprehensive study about the geometric structure and electronic structure of aniline oligomer and hydrochloric acid, p-toluene sulfonic acid doped oligomer has been developed using theoretical calculation method based on density functional theory. The results show that the property of C-C bond length of quinone ring in Oligoaniline molecular chains alternating in the way of single and double bond is obviously weakened by doped proton-acid, and the bond length of C=N between chains is significantly increased. The bond Angle of C-N-C on doping site is increased and the torsion Angle between adjacent rings is reduced. Coplanar of the molecular is improved by acid doping. Compared with HCl, doping with p-toluene sulfonic acid is more conducive to transfer electron from the aromatic rings to the molecular chains, so doping with organic acid can better improve the conductivity of Polyaniline material theoretically.