物理化学学报 >> 2006, Vol. 22 >> Issue (08): 962-966.doi: 10.3866/PKU.WHXB20060811

研究论文 上一篇    下一篇

聚苯类共轭聚合物的重复单元连接方式对禁带宽度的影响

杨兵;刘晓冬;许海;郑岩;路萍;于景生;马於光;封继康   

  1. 吉林大学超分子结构与材料教育部重点实验室, 长春 130012;吉林大学化学学院, 长春 130012;吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 13002
  • 收稿日期:2005-12-07 修回日期:2006-03-23 发布日期:2006-08-04
  • 通讯作者: 马於光 E-mail:ygma@mail.jlu.edu.cn

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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摘要： 采用DFT/B3LYP方法对低聚物(p- P)2n、(m- P)2n、(m- P1)n和(m- P2)n(n=1~4)体系进行了全优化, 并用ZINDO, TD- DFT方法计算其吸收光谱性质. 分析了各系列HOMO- LUMO能隙、最大吸收波长随n递增的变化规律. 根据低聚物的上述结果外推得到聚合物的性质, 并由此计算了聚合物的有效共轭长度(ECL). 由于间位连接方式的影响, 削弱了间位聚苯及其衍生物的有效共轭程度, 与对位聚苯比较, 能带带隙变宽, 吸收光谱蓝移约130 nm.

关键词: 聚苯, 量子化学, 宽禁带材料

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