Open AccessEffect of substituting groups on electronic spectra and second-order nonlinear optical properties of 8-hydroxyquinolinate metal complexes
Author(s) -
Jun Cai,
Wei Zeng,
Quan Li,
Kongjia Luo,
KeQing Zhao
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.5259
Subject(s) - conjugated system , absorption spectroscopy , metal , absorption (acoustics) , spectral line , atomic electron transition , ligand (biochemistry) , charge (physics) , wavelength , chemistry , materials science , physics , polymer , optoelectronics , optics , organic chemistry , biochemistry , receptor , quantum mechanics , astronomy , composite material
Geometry optimization of target complexes were performed at the level of B3LYP/ LanL2DZ/6-31G*, and their absorption spectra and the second nonlinear optical properties were calculated at the TD-B3LYP/LANL2DZ/6-31++G** level and B3LYP/LANL2DZ/6-31++G** level, respectively. The results indicate that the introduction of conjugated substituting groups of electron-donor and conjugated substituting groups of strong electron-accepter makes maximal absorption wavelength red-shifted and blue-shifted, respectively. The introduction of conjugated substituting groups resultes in obvious increase of second nonlinear optical properties for IrQ3 complexes. The electronic transfer belongs to intra-ligand charge transfer LLCT for AgQ complexes, and LLCT mixed with partially metal-to-ligand charge transfer for PtQ2 and IrQ3 complexes. There is no effect of substituting groups on transition properties for AgQ, PtQ2 and IrQ3 complexes.