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Citation: YANG Bing, LIU Xiao-Dong, XU Hai, Yan LU Ping, YU Jing-Sheng, MA Yu-Guang, FENG Ji-Kang. Effect of Connecting Formof Repeat Unit in Polyphenylene Derivatives Conjugated Polymers on Band Gap[J]. Acta Physico-Chimica Sinica, ;2006, 22(08): 962-966. doi: 10.3866/PKU.WHXB20060811 shu

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

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 Date: 7 December 2005
Available Online: 7 July 2006

Geometrical optimization was performed on the oli mers 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.
- Polyphenylene;Quantum chemistry;Wide-band gap material
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