顺、反聚噻咯的电子结构和光谱性质的比较研究  

Comparative study on the structures and electronic spectra of trans-polysilole and cis-polysilole

作　　者：董玉慧[1] 陈兰君 DONG Yu-Hui;CHEN Lan-Jun(Weifang University of Science&Technology,Weifang 262700,China)

机构地区：[1]潍坊科技学院,潍坊262700

出　　处：《原子与分子物理学报》2021年第5期51-57,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(21103147);潍坊科技学院三大平台研究项目(2018LS012)。

摘　　要：用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)对聚合度为2-7的线型反式聚噻咯(1a-6a)与顺式聚噻咯(1b-6b)的电子结构和吸收光谱进行了比较计算.在获得基态稳定构型的基础上,进行了自然键轨道(NBO)分析,随后计算了各体系的电子吸收光谱.结果发现,随着聚合度的增大,顺式和反式聚噻咯的结构稳定性均增强,最大吸收波长均发生红移,并且顺式结构红移更明显.此研究为聚噻咯应用在空穴传输材料、导电材料、发光二极管等发光材料领域提供了理论依据.The electronic structures and absorption spectral properties of trans-polysilole( 1 a-6 a) with a degree of polymerization of 2-7 and cis-polysilole( The ground state structures of 1 b-6 b) were investigated based on density functional theory( DFT) and time-dependent density functional theory( TD-DFT). On the basis of obtaining the stable configuration of the ground state,the natural bond orbit( NBO) analysis and the electronic absorption spectra were carried out. It was found that with the increase of the degree of polymerization,the structural stability of cis and trans polysiloles both increase,their max absorption wavelengths have red shifts,and the red shift of the cis structure is more obvious. This research provides a theoretical basis for the application of polysilole in the field of light-emitting materials such as hole transport materials and light-emitting diodes.

关 键 词：含时密度泛函理论 聚噻咯 基态结构 自然键轨道 电子吸收光谱 

分 类 号：O641[理学—物理化学]