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

• 来源期刊: 中国物理B（英文版）
• 关键词: solvent effects response theory hydrogen bonding two-photon absorption
• 年，卷（期）: 2007,（11）
• 页码范围: 3323-3327
• 页数: 5页
• 语种: 英文

摘要

Time-dependent hybrid density functional theory in combination with Oasager reaction field model and supermolecular 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.