Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (01): 16-21.doi: 10.3866/PKU.WHXB20050104

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Theoretical Study of the Environment Effects on the Absorption Spectra of PBO Polymer

FENG Dong-Dong;ZHUANG Qi-Xin;WU Ping-Ping;HAN Zhe-Wen   

  1. Key Laboratory for Ultrafine Materials of Ministry of Education, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237
  • Received:2004-06-29 Revised:2004-08-12 Published:2005-01-15
  • Contact: HAN Zhe-Wen

Abstract: 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 AM1/ZINDO accorded with the experimental optical absorption of PBO in MSA solution.

Key words: PBO, Quantum chemistry calculation, UV spectra, Protonation effect