高等学校化学学报

高等学校化学学报

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二苯多烯分子的光物理性质与共轭长度的关系

彭谦1, 牛英利1, 帅志刚1,2   

  1. 1. 中国科学院化学研究所, 100190 北京; 2. 清华大学化学系, 100084 北京
  • 收稿日期:2008-10-06 修回日期:1900-01-01 出版日期:2008-12-10 发布日期:2008-12-10
  • 通讯作者: 帅志刚

Effect of Polyene Chain Length on the Photophysical Properties in Diphenpolyenes

PENG Qian1, NIU Ying-Li1, SHUAI Zhi-Gang1,2*   

  1. 1. Institute of Chemistry Chinese Academy of Sciences, Beijing 100190, China; 2. Department of Chemistry, Tsinghua University, Beijing 100084, China
  • Received:2008-10-06 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
  • Contact: SHUAI Zhi-Gang

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被引次数

4

摘要： 应用无辐射跃迁理论, 结合密度泛函理论, 研究了共轭多烯体系光物理性质随共轭长度变化的规律. 结果表明, 辐射跃迁速率与共轭长度几乎无关, 但无辐射跃迁速率随链长而增加. 这是因为当共轭链增长时, 振子强度增加, 跃迁能减小, 从而对辐射跃迁速率相抵消, 而在无辐射跃迁过程中, 能隙规则起到主导作用.

关键词: 二苯多烯烃, 电子结构计算, 共轭长度, 光物理性质, 无辐射跃迁速率

Abstract: By employing our nonradiative decay rate process coupled with time-dependent Density functional theory(DFT) calculations, we investigate theoretically the conjugation length effects on both the radiative and the non-radiative decay rates for diphenyl-polyenes. We find that the radiative transition rate constants hardly vary with the chain length because of the trade-off between the reduction of energy gap and the enhancement of oscillator strengths, but the non-radiative transition rate increases steadily indicating that the energy gap law governs.

Key words: Diphenpolyene, Electronic structure, Conjugation length effect, Photophysical property, Non-radiative decay rate

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