Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 707, Issue 1-3, Pages 169-177Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2004.07.018
Keywords
conjugated polymers; quantum chemistry; UV spectrum
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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.
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