Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt((CN)-N-Lambda)(2) complexes
Data(s) |
2009
|
---|---|
Resumo |
We report a quantum-chemical study of electronic, optical and charge transporting properties of four platinum (II) complexes, pt((CN)-N-Lambda)(2) ((CN)-N-Lambda=phenylpyridine or thiophenepyridine). The lowest-lying absorptions at 442, 440, 447 and 429 nm are all attributed to the mixed transition characters of metal-to-ligand charge transfer (MLCT) and ligand-centered (LC) pi - pi(*) transition. While, unexpectedly, the lowest-lying phosphorescent emissions at 663, 660, 675 and 742 nm are mainly from metal-to-ligand charge transfer ((MLCT)-M-3) ligand-centered (LC) pi ->pi* transition. Ionization potential (IP), electron affinities (EA) and reorganization energy P (lambda(hole/electron)) were obtained to evaluate the charge transfer and balance properties between hole and electron. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Li XN;Wu ZJ;Liu XJ;Zhang HJ.Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt((CN)-N-Lambda)(2) complexes,SYNTHETIC METALS ,2009,159(11):1090-1098 |
Palavras-Chave | #DENSITY-FUNCTIONAL THEORY #CYCLOMETALATED IRIDIUM COMPLEXES #LIGHT-EMITTING-DIODES #RHENIUM(I) BIPYRIDINE COMPLEXES #EFFECTIVE CORE POTENTIALS #BOOLEAN-AND-N #PHOTOPHYSICAL PROPERTIES #AB-INITIO #SPECTROSCOPIC PROPERTIES #PLATINUM(II) COMPLEXES |
Tipo |
期刊论文 |