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• W1995251400 endingPage "8180" @default.
• W1995251400 startingPage "8174" @default.
• W1995251400 abstract "Studies on the electronic structures and trend in DNA-binding affinities of a series of Ru(II) complexes [Ru(bpy)2(p-R-pip)]2+ (bpy = 2,2-bipyridine; pip = 2-phenylimidazo[4,5-f] [1,10]-phenanthroline; R = −OH, −CH3, −H, −NO2) 1−4 have been carried out, using the density functional theory (DFT) at the B3LYP/LanL2DZ level. The electronic absorption spectra of these complexes were also investigated using time-dependent DFT (TDDFT) at the B3LYP//LanL2DZ/6-31G level. The computational results show that the substituents on the parent ligand (pip) have a significant effect on the electronic structures of the complexes, in particular, on the energies of the lowest unoccupied molecular orbital (LUMO) and near some unoccupied molecular orbitals (LUMO+x, x = 1−4). With the increase in electron-withdrawing ability of the substituent in this series, the LUMO+x (x = 0−4) energies of the complexes are substantially reduced in order, for example, εLUMO(1) ≈ εLUMO(2) > εLUMO(3) > εLUMO(4), whereas the π-component populations of the LUMO+x (x = 0−4) are not substantially different. Combining the consideration of the bigger steric hindrance of complex 2, the trend in DNA-binding affinities (Kb) of the complexes, that is, Kb(2) < Kb(1) < Kb(3) < Kb(4) can be reasonably explained. In addition, the experimental singlet metal-to-ligand charge transfer (1MLCT) spectra of these complexes can be well simulated and discussed by the TDDFT calculations." @default.
• W1995251400 created "2016-06-24" @default.
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• W1995251400 date "2006-06-14" @default.
• W1995251400 modified "2023-09-29" @default.
• W1995251400 title "Density Functional Theory/Time-dependent DFT Studies on the Structures, Trend in DNA-binding Affinities, and Spectral Properties of Complexes [Ru(bpy)₂(<i>p</i>-R-pip)]²⁺ (R = −OH, −CH₃, −H, −NO₂)" @default.
• W1995251400 cites W1504277857 @default.
• W1995251400 cites W1946400515 @default.
• W1995251400 cites W1965922746 @default.
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• W1995251400 cites W1970393749 @default.
• W1995251400 cites W1971535340 @default.
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• W1995251400 cites W1991471453 @default.
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• W1995251400 cites W2030573640 @default.
• W1995251400 cites W2030976617 @default.
• W1995251400 cites W2032058801 @default.
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• W1995251400 cites W2057114534 @default.
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• W1995251400 doi "https://doi.org/10.1021/jp0564389" @default.
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