期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 707, 期 1-3, 页码 169-177出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2004.07.018
关键词
conjugated polymers; quantum chemistry; UV spectrum
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据