Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (08): 962-966.doi: 10.3866/PKU.WHXB20060811

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Effect of Connecting Formof Repeat Unit in Polyphenylene Derivatives Conjugated Polymers on Band Gap

YANG Bing;LIU Xiao-Dong;XU Hai;ZHENG;Yan LU Ping;YU Jing-Sheng;MA Yu-Guang;FENG Ji-Kang   

  1. Key Laboratory for Supermolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012, P. R. China;College of Chemistry, Jilin University, Changchun 130012, P. R. China;State Key Laboratory of Theoretical and
  • Received:2005-12-07 Revised:2006-03-23 Published:2006-08-04
  • Contact: MA Yu-Guang E-mail:ygma@mail.jlu.edu.cn

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Abstract: Geometrical optimization was performed on the oligomers of (p- P)2n, (m- P)2n, (m- P1)n, and (m- P2)n(n=1~4) using DFT/B3LYP method. The absorption spectra were calculated by ZINDO and TD- DFT. The rules for the variation of the HOMO- LUMO energy gap and the increasing of maximal absorption wavelength with “n” were analyzed. Based on these results, the corresponding properties of the polymers were obtained by extrapolation. ECL (effective conjugated length) of the polymers was calculated by the regressive expression. ECL was shortened greatly due to the meta- linked fashion of poly(m- phenylene). Compared with poly(p- phenylene), poly(m- phenylene) and derivatives hold wider band gap, and its maximal absorption wavelength blue shifted about 130 nm.

Key words: Polyphenylene, Quantum chemistry, Wide-band gap material