原子与分子物理学报Issue(2)：201-206,6.DOI:10.3969/j.issn.1000-0364.2015.02.005
苯胺及掺杂态苯胺低聚物结构的密度泛函理论研究
Density functional theory study of the structures of oligoaniline and doped-oligoaniline
摘要
Abstract
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 .关键词
苯胺低聚物/密度泛函法/几何结构/电子结构Key words
Oligoaniline/Density functional method/Geometrical structure/Electronic structure分类
化学化工引用本文复制引用
薛严冰,于婧怡,许芝,唐祯安..苯胺及掺杂态苯胺低聚物结构的密度泛函理论研究[J].原子与分子物理学报,2015,(2):201-206,6.基金项目
国家自然科学基金（61201092）；辽宁省自然科学基金（201202015）；辽宁省高等学校优秀人才支持计划 （）
