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

作　　者：王传奎 邢晓娟 黄晓明 高云 

机构地区：[1]College of Physics and Electronics,Shandong Normal University,Jinan250014,China [2]Department of Physics,Heze College,Heze274015,China

出　　处：《Chinese Physics B》2007年第11期3323-3327,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （Grant No 10674084）.

摘　　要：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.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.

关 键 词：solvent effects response theory hydrogen bonding two-photon absorption 

分 类 号：O4[理学—物理]