TY - JOUR
T1 - Bis(Bipyridyl)-Ru(II)-1-benzoyl-3-(pyridine-2-yl)-1H-pyrazole as potential photosensitiser
T2 - Experimental and density functional theory study
AU - Mark-Lee, Wun Fui
AU - Rusydi, Febdian
AU - Minggu, Lorna Jeffery
AU - Kubo, Takashi
AU - Kassim, Mohammad
N1 - Publisher Copyright:
© 2017 Penerbit UTM Press. All rights reserved.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - 1-benzoyl-3-(pyridine-2-yl)-1H-pyrazole
KW - DFT
KW - Photoelectrochemical
KW - Photoluminescence
KW - Ru(II) photosensitiser
UR - http://www.scopus.com/inward/record.url?scp=85025164460&partnerID=8YFLogxK
U2 - 10.11113/jt.v79.11335
DO - 10.11113/jt.v79.11335
M3 - Article
AN - SCOPUS:85025164460
SN - 0127-9696
VL - 79
SP - 117
EP - 123
JO - Jurnal Teknologi (Sciences and Engineering)
JF - Jurnal Teknologi (Sciences and Engineering)
IS - 5-3
ER -