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Bis(bipyridyl)-ru(ii)-1-benzoyl-3-(pyridine-2- yl)-1h-pyrazole as potential photosensitiser: experimental and density functional theory study
Wun-Fui, Mark-Lee1, Febdian Rusydi2, Lorna Jeffery Minggu3, Kubo, Takashi4, Mohammad Kassim5.
Ru(II) complexes, [Ru(bpy)2(m-R-L)](PF6)2 where bpy = 2,2’-bipyridyl and m-R-L= 1-(metaR)-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.
Affiliation:
- Universiti Kebangsaan Malaysia, Malaysia
- Universitas Airlangga, Indonesia
- Universiti Kebangsaan Malaysia, Malaysia
- Osaka University, Japan
- Universiti Kebangsaan Malaysia, Malaysia
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Indexed by |
MyJurnal (2021) |
H-Index
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6 |
Immediacy Index
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0.000 |
Rank |
0 |
Indexed by |
Scopus 2020 |
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CiteScore (1.4) |
Rank |
Q3 (Engineering (all)) |
Additional Information |
SJR (0.191) |
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