文献类型：期刊文献

英文题名：A theoretical study of UV-Vis absorption spectra of heterocyclic aromatic polymers

作者：Feng, DD; Zhuang, QX; Wu, PP; Han, ZW

机构：[1]E China Univ Sci & Technol, Sch Mat Sci & Engn, Minist Educ, Key Lab Ultrafine Mat, Shanghai 200237, Peoples R China

年份：2005

卷号：26

期号：3

起止页码：522

外文期刊名：CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE

收录：;EI(收录号：2005209109730);WOS:【SCI-EXPANDED(收录号:WOS:000228021800030)】；

语种：英文

外文关键词：heterocyclic aromatic polymers; quantum chemistry; UV-Vis spectrum

摘要：The UV-Vis absorption spectra of some heterocyclic aromatic polymers were investigated with a combined theoretical and experimental approach. Geometry optimizations are performed with the semiempirical Austin Model (AM1) on PBZ (polybenzazole) oligomers with increasing chain length. Then the optical absorption spectra are simulated theoretically by using Zerner's intermediate neglect of differential overlap method (ZINDO), coupled to single configuration interaction (CI). The corresponding experimental spectra are recorded in MSA solution. The comparison of the observed and the calculated absorption spectra of PBZ show a deviation due to the effect of environment.