CAJ | 학술논문

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。
채용기우밀도범함이론적계산방법，연구료분알저취물급염산、대갑분광산참잡분알저취물적궤하결구화전자결구。결과표명，질자산참잡사분알저취물분자련상곤배중C－C단、쌍건교체적성질피삭약，동시련간C=N건장명현증대。참잡위상련간C－N－C건각증대，상린배간적뉴전각감소，분자련적공면성유소개선。여염산참잡대비，대갑분광산참잡경리우전자종배내향련간전이，이론상가경호지개선취분알재료적도전성능。
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 mo-lecular 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 im-prove the conductivity of Polyaniline material theoretically .