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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (14): 1601-1608. 上一篇    下一篇

研究论文

喹吖啶酮光物理性质的理论表征

高洪泽   

  1. (中国人民武装警察部队学院基础部 廊坊 065000)
  • 投稿日期:2010-12-24 修回日期:2011-03-20 发布日期:2011-03-20
  • 通讯作者: 高洪泽 E-mail:gaohz06@mails.jlu.edu.cn
  • 基金资助:

    国家自然科学基金

Theoretical Characterization of Photophysical Properties for Quinacridone

GAO Hong-Ze   

  1. (Fundamental Department, Chinese Peoples Armed Police Force Academy, Langfang 065000)
  • Received:2010-12-24 Revised:2011-03-20 Published:2011-03-20

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运用密度泛函理论对喹吖啶酮的光物理性质进行了研究. 结果表明, B3LYP/6-31G(d)//TD-B3LYP-PCM/6-311＋G(d)和CIS/6-31G(d)//TD-B3LYP-PCM/6-311＋G(d)方法能分别较好地描述喹吖啶酮的光吸收和光发射性质. 在吸收和发射的电子跃迁过程中, 主要是π-π*跃迁, 电荷在N和O之间的转移, 既包括单分子内的电荷跃迁, 也包括了通过氢键或π-π作用形成的二聚体的电荷跃迁. 溶剂对其光物理性质是有影响的, 这种影响是通过改变其前线轨道能来实现的, 受影响最大的是最高占据分子轨道(HOMO).

关键词: 喹吖啶酮, 光物理性质, 密度泛函理论, 溶剂效应, 电荷跃迁

The photophysical properties of quinacridone (QA) were studied by using density functional theory (DFT). The absorption and emission properties of QA are described well by B3LYP/6-31G(d)//TD-B3LYP-PCM/6-311＋G(d) and CIS/6-31G(d)//TD-B3LYP-PCM/6-311＋G(d) methods, respectively. The electron transition is π-π* transition and the charge transfer mainly happens between N and O atoms, both single-molecule charge transfer and dimer charge transfer formed through hydrogen bonding or π-π interaction are involved in. The effect of solvent on the photophysical properties of quinacridone is achieved by changing its HOMO energy level.

Key words: quinacridone, photophysical property, density functional theory, solvent effect, charge transition