文献类型：期刊文献

英文题名：Theoretical study of the environment effects on the absorption spectra of PBO polymer

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：21

期号：1

起止页码：16

外文期刊名：ACTA PHYSICO-CHIMICA SINICA

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000226537000004)】；

语种：英文

外文关键词：PBO; quantum chemistry calculation; UV spectra; protonation effect

摘要：The absorption optical spectra of poly (p-phenylene-2, 6-benzo bisoxazole) (PBO) in MSA (methanesulfonic acid) solution was similar with that in film. The UV spectra of the polymers were red-shifted from the theoretical UV spectra calculated with AM/ZINDO-CI. The results of quantum calculation on the model of protonated PBO and the aggregation PBO indicated that the red-shift were attributed to the effects of protonation or intermolecular interactions. The absorption spectrum of protonated PBO calculated with AMI/ZINDO accorded with the experimental optical absorption of PBO in MSA solution.