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Citation: FENG Dong-Dong, ZHUANG Qi-Xin, WU Ping-Ping, HAN Zhe-Wen. Theoretical Study of the Environment Effects on the Absorption Spectra of PBO Polymer[J]. Acta Physico-Chimica Sinica, ;2005, 21(01): 16-21. doi: 10.3866/PKU.WHXB20050104 shu

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

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 Date: 29 June 2004
Available Online: 15 January 2005

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.
- PBO;Quantum chemistry calculation;UV spectra;Protonation effect
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