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.
Wang Chuan-Kui(王传奎), Xing Xiao-Juan(邢晓娟), Huang Xiao-Ming(黄晓明), and Gao Yun(高云) Solvent effects on structure and optical properties of a D-$\pi$-A azobenzene dye 2007 Chinese Physics 16 3323
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