Bis(Bipyridyl)-Ru(II)-1-benzoyl-3-(pyridine-2-yl)-1H-pyrazole as potential photosensitiser: Experimental and density functional theory study

Wun Fui Mark-Lee, Febdian Rusydi, Lorna Jeffery Minggu, Takashi Kubo, Mohammad Kassim

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Ru(II) complexes, [Ru(bpy)2(m-R-L)](PF6)2 where bpy = 2,2’-bipyridyl and m-R-L= 1-(meta-R)-benzoyl-3-(pyridine-2-yl)-1H-pyrazole derivatives (R = H, CH3 and Cl) abbreviated as RuL, Ru(m-CH3-L) and Ru(m-Cl-L) complexes, respectively, were synthesized and characterized with spectroscopic techniques namely, infrared, UV-Vis and nuclear magnetic resonance (NMR), photoluminescence and mass spectroscopy. Density functional theory (DFT) and time-dependent (TD) DFT calculations were carried out to study the structural and electronic features of the molecules. These Ru(II) complexes exhibit photo-electronic properties required for a photosensitiser in a TiO2-catalysed photoelectrochemical (PEC) cell. In-depth understanding of the R-L fragment functionality is important to tune the photo-electronic properties of the Ru(II) complex. The highest-occupied molecular orbital (HOMO) is mainly localized at the Ru(II) centre, while the LUMO is dominantly spread across the R-L ligand. The Ru(II) complexes showed favourable metal-to-ligand charge transfer (MLCT) energy levels, which are comparably higher than the conduction band of TiO2 to facilitate electron injection process. Among the Ru(II) complexes, Ru(m-Cl-L) comparatively possesses the highest photoluminescence quantum yield and has the potential to be applied as photosensitiser in PEC systems.

Original languageEnglish
Pages (from-to)117-123
Number of pages7
JournalJurnal Teknologi (Sciences and Engineering)
Volume79
Issue number5-3
DOIs
Publication statusPublished - 2017

Keywords

  • 1-benzoyl-3-(pyridine-2-yl)-1H-pyrazole
  • DFT
  • Photoelectrochemical
  • Photoluminescence
  • Ru(II) photosensitiser

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