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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (1): 15-22. 上一篇    下一篇

研究论文

具有大的双光子吸收截面的四羧酸二萘嵌苯衍生物的理论研究

赵杨 任爱民 张祥标 封继康   

  1. 吉林大学理论化学研究所 吉林大学理论化学研究所 吉林大学理论化学研究所
  • 投稿日期:2007-05-18 修回日期:2007-08-27 发布日期:2008-01-14
  • 通讯作者: 任爱民

Theoretical Study on Perylene Tetracarboxylic Derivatives with Large Two-Photon Absorption Cross-section

ZHAO Yang1 REN Ai-Min*,1 ZHANG Xiang-Biao1 FENG Ji-Kang*,1,2   

  1. (1 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023)
    (2 College of Chemistry, Jilin University, Changchun 130023)
  • Received:2007-05-18 Revised:2007-08-27 Published:2008-01-14
  • Contact: FENG Ji-Kang

PDF

804

被引次数

12

用密度泛涵方法和ZINDO方法，从理论上研究了一系列四羧酸二萘嵌苯的衍生物(PTCDS)。对其平衡几何、电子结构和单双光子吸收性质进行了详细的计算研究。结果表明，此系列衍生物的双光子吸收截面主要由其主体结构(二萘嵌苯)决定。△EH-Lgap (HOMO与LUMO间的能隙)的减小，HOMO轨道能量的增大，分子主轴两端取代基给电子强度的增强，共轭长度的增大，分子刚性的增强都有利于此系列化合物双光子吸收截面的增大。并设计了比文献[22]报道的分子C有更大的双光子吸收截面的两个分子D1，D2。

关键词: 电子结构, 单双光子吸收, 双光子吸收截面

We have theoretically studied on the geometrical structure, electronic structure, one-photon absorption(OPA) and two-photon absorption(TPA) properties of perylene tetracarboxylic derivatives(PTCDS) by using DFT and ZINDO methods. The investigation indicated that TPA cross-section of PTCDS are mainly determined by their main body (perylene), to decrease the △EH-Lgap (energy gap between HOMO and LUMO) , to increase the energy of HOMO, to increase the strength of donor group on lateral side, to extend the conjugated length and to increase the rigidity of molecular are all efficient way to increase TPA cross-section of PTCDS. Finally, we have designed the two new molecules with bigger TPA cross-section than molecules C refered in the references[22].

Key words: electronic structure, one- and two-photon absorption, two-photon absorption cross-section