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摘要
The structures and solvent dependence of electronic spectra of four Ru(II) polypyridyl complexes: [Ru(bpy)(2)CNOIP](2 ), bpy=2,2-bipyridine and CNOIP=2-(2-chloro-5-nitrophenyl) imidazo[4,5-f][1,10]phenanthroline (Ru-1); [Ru(bpy)(2)HPIP](2 ), HPIP=2-(2-hydroxyphenyl) imidazo[4,5-f][1,10]phenanthroline (Ru-2); [Ru(bpy)(2)DPPZ](2 ), DPPZ=dipyrido[3,2:a-2',3':c]-phenazine (Ru-3); [Ru(bpy)(2)TAPIP](2 ), TAPTP= 4,5, 9,18-tetraazaphenanthreno-[9,10-b]triphenylene (Ru-4) have been carried out by density functional theory/time-dependent density functional theory in vacuum and nine solvents are described by the conductor-like polarized continuum model. The calculated results show that the solvent has a strong effect on the electron distribution of molecular orbitals and character of charge transfer. In water, the simulated absorption spectra (lambda(max)) are in accordance with experimental data. The computational results also indicate the electronic spectra of Ru( II) polypyridyl complexes: [Ru(bpy)(2)(L)](2 ) is very sensitive to the intercalative ligands L = CNOIP, HPIP, DPPZ, TAPIP in the presence of solvent. It was noted that the trend of transition intensity of complexes strongly depends on the polarity of solvents. In the present polar solvents, the transition intensity trend of Ru-4 > Ru-1 > Ru-2 > Ru-3 was obtained, but in the case of nonpolar solvents, the transition intensity trend is Ru-4 > Ru-3 > Ru-1 > Ru-2. Among the four polypyridyl complexes, [Ru(bpy)(2)TAPIP](2 )(Ru-4) exhibits the strongest oscillator strength in all nine solvents.
- 出版日期2009-8
- 单位深圳大学
