Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1443349 | Synthetic Metals | 2007 | 8 Pages |
Abstract
A series of luminescent complexes (Câ§N)PtQ (where Câ§N is bidentate cyclometalating ligand and Q is 8-hydroxyquinoline or quinoline-8-thiol ligand) are investigated using density functional theory (DFT). The optimized ground state geometries show that all these complexes show a nearly square-planar structure. The positions of the lowest absorption bands are blue-shifted for complexes with electron-deficient pyridine-type Câ§N ligand while is red-shifted with quinoline-8-thiol ligand. In addition, with the increasing of electron-releasing ability of substituents, the HOMO-LUMO gap decreases while the ÎE values (the energy difference between d-d transition and HOMO-LUMO gap) increase which will benefit the (ligand-to-ligand charge transition) LLCT or (metal-to-ligand charge transition) MLCT. Also, solvent effects are discussed in toluene, chloroform, dichloromethane and acetone solution. In general, all the complexes show a blue-shifted with the increasing of solvent polarity. Furthermore, three methods are used to investigate the electron-rich or -deficient effect of pyridine-type Câ§N ligand. These results reveal that this pyridine-type Câ§N ligand is an electron-deficient type ligand.
Related Topics
Physical Sciences and Engineering
Materials Science
Biomaterials
Authors
Xiao-Na Li, Ji-Kang Feng, Ai-Min Ren, Lei-Jiao Li,