中国物理B ›› 2007, Vol. 16 ›› Issue (11): 3323-3327.doi: 10.1088/1009-1963/16/11/030

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Solvent effects on structure and optical properties of a D- π-A azobenzene dye

王传奎, 邢晓娟, 黄晓明, 高云   

  • 出版日期:2007-11-20 发布日期:2007-11-20

Solvent effects on structure and optical properties of a D-$\pi$-A azobenzene dye

Wang Chuan-Kui(王传奎)a)†, Xing Xiao-Juan(邢晓娟)a), Huang Xiao-Ming(黄晓明)a), and Gao Yun(高云)b)   

  1. a College of Physics and Electronics, Shandong Normal University, Jinan 250014, China; b Department of Physics, Heze College, Heze 274015, China
  • Online:2007-11-20 Published:2007-11-20

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Abstract: Time-dependent hybrid density functional theory in combination with Onsager reaction field model and super-molecular model has been applied to study solvent effects on the geometrical and electronic structures, as well as one/two-photon absorption properties, of 4-(N-(2-hydroxyethyl)-N-methyl)-amino-4’-nitroazobenzene. It is found that the short-range interaction has a large effect on the electronic structure of the solute molecule, namely, large red-shift of the maximum one-photon absorption is induced by hydrogen bonding. The solute molecule has a large two-photon absorption cross section, which is enhanced by the solvent effect. The computational results are in good agreement with measurements.  

Key words: solvent effects, response theory, hydrogen bonding, two-photon absorption

中图分类号:  (Line and band widths, shapes, and shifts)

  • 33.70.Jg
33.15.Bh (General molecular conformation and symmetry; stereochemistry) 33.15.Fm (Bond strengths, dissociation energies) 33.70.Ca (Oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors) 33.80.Wz (Other multiphoton processes)