| Popis: |
Ru(II) bipyridyl photocatalyst with the formula, [Ru(bpy)2(o-CH3-bzpypz)](PF6)2] (Ru01) and [Ru(bpy)2(o-Cl-bzpypz)](PF6)2] (Ru02), where bpy = 2,2’-bipyridyl, o-CH3-bzpypz = (3-(pyridin-2-yl)-1H-pyrazol-1-yl)(o-tolyl)methanone and o-Cl-bzpypz = (2-chlorophenyl)(3-(pyridin-2-yl)-1H-pyrazol-1-yl)methanone, has been successfully synthesized and characterized on the basis of C, H, N elemental analysis, IR, UV-Vis and NMR spectroscopy. Both Ru(II) complexes showed Infrared stretching frequencies at 1742-1736 cm−1 v(C=O), 1605 cm−1 v(C=N) and 842-837 cm−1 v(PF). Full geometry optimization of the complex structures were carried out using DFT method with B3LYP exchange-correlation functional and 6-31G (d,p) basis-set for H, C, N, O and Cl; and LAN2LDZ basis set as effective core potential for the ruthenium centre. The highest-occupied molecular orbital (HOMO) energy levels of Ru01 and Ru02 are −5.63 and −5.55 eV, respectively. The photocatalytic properties of the Ru(II) complexes were evaluated by studying the de... |
