Theoretical investigation of substitution and end-group effects on poly(p-phenylene vinylene)s  

作　　者：ZHENG Chao PAN JingFang CHEN RunFeng WANG Yang HUANG Wei 

机构地区：[1]Key Laboratory for Organic Electronics & Information Displays [2]Institute of Advanced Materials, Nanjing University of Posts and Telecommunications [3]Institute of Materials Research and Engineering, National University of Singapore

出　　处：《Science China Chemistry》2014年第3期435-441,共7页中国科学（化学英文版）

基　　金：supported by the National Natural Science Foundation of China(21274065,20804020,21001065);National Basic Research Program of China(2009CB930601);Natural Science Foundation of Jiangsu Province(BK2011751);A project funded by the priority academic program development of Jiangsu higher education institutions,and Scientific Re-search Foundation of Nanjing University of Posts and Telecommunications(NY210017,NY210046)

摘　　要：Semi-empirical AM1 and ZINDO/S,as well as density function theory(DFT)method B3LYP/6-31G(d)quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene)derivatives(PPVs)with 10 and 11 phenylene rings in the backbone.The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps.The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra.It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-Visible range.Semi-empirical AM1 and ZINDO/S,as well as density function theory（DFT）method B3LYP/6-31G（d）quantum chemical calculations were carried out to study the electronic structures and optical properties of poly（p-phenylene vinylene）derivatives（PPVs）with 10 and 11 phenylene rings in the backbone.The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps.The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra.It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-Visible range.

关 键 词：theoretical investigation PPVs optoelectronic modification conjugated polymer 

分 类 号：O631.3[理学—高分子化学]