文献类型：期刊文献

英文题名：Joint theoretical and experimental study of the UV absorption spectra of polybenzoxazoles

作者：Feng, DD; Wang, SF; Zhuang, QX; Guo, PY; 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：2004

卷号：707

期号：1-3

起止页码：169

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000224942200021)】；

语种：英文

外文关键词：conjugated polymers; quantum chemistry; UV spectrum

摘要：A series of conjugated rigid-rod polymers, poly(p-phenylene benzobisoxazole) (PBO), poly (benzobisoxazole-2,6-diylvinylene) (PBOV), poly(benzobisoxazole-2,6-diyldivinylene) (PBODV) have been synthesized. UV absorption spectroscopy has been used to investigate the optical properties of these polymers in methanesulfonic acid (MSA) or in films. The results show that the introduction of vinyl segments into the poly(benzobisoxazole)s backbone narrowed the optical bandgap, of this class of polymers. The UV spectra of the polybenzoxazole can be well predicted with the polybenzoxazole models by the sermempirical method AM1/ZINDO (Austin Method1/Zerner's intermediate neglect of differential overlap), coupled to single configuration interaction. The UV spectra of polymers in MSA solution were red-shifted from that of the thin films and the theoretical UV spectra. The AM 1/ZINDO-Cl calculations of protonated P130 at N heteroatom suggest that the red shift is due to the protonation effect. (C) 2004 Elsevier B.V. All rights reserved.