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: Research - peer-reviewArticle

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.

LanguageEnglish
Pages117-123
Number of pages7
JournalJurnal Teknologi
Volume79
Issue number5-3
DOIs
StatePublished - 2017

Fingerprint

Photosensitizers
Electronic properties
Pyridine
Density functional theory
Photoluminescence
Ligands
Photoelectrochemical cells
Electron injection
Quantum yield
Molecular orbitals
Conduction bands
Electron energy levels
Charge transfer
Nuclear magnetic resonance
Spectroscopy
Infrared radiation
Derivatives
Molecules
Metals

Keywords

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

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Bis(Bipyridyl)-Ru(II)-1-benzoyl-3-(pyridine-2-yl)-1H-pyrazole as potential photosensitiser : Experimental and density functional theory study. / Mark-Lee, Wun Fui; Rusydi, Febdian; Minggu, Lorna Jeffery; Kubo, Takashi; Kassim, Mohammad.

In: Jurnal Teknologi, Vol. 79, No. 5-3, 2017, p. 117-123.

Research output: Research - peer-reviewArticle

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