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- W2073131710 abstract "The structural changes occurring with the chelation of lead(II) to 3-hydroxyflavone, 5-hydroxyflavone, and 3‘,4‘-dihydroxyflavone have been investigated by the density functional theory (DFT) method with the B3LYP functional and the 6-31G(d,p) basis set. The two effective core potentials Lanl2dz (Los Alamos) and MWB78 (Stuttgart/Dresden) were used for the Pb ion. Only the 3‘,4‘-dihydroxyflavone ligand shows minor geometrical modifications upon chelation, whereas the two other ligands present important changes of their chromone moiety. The time dependent density functional theory (TD-DFT) has been employed to calculate the electronic absorption spectra of the 1:1 complexes of lead(II) with the three hydroxyflavones, as well in a vacuum as in methanol. The solvent effect is modeled using the self-consistent reaction field (SCRF) method with the polarized continuum model (PCM). Comparison with experimental data allows a precise assessment of the performances of the method, which appears competitive and suitable to reproduce the spectral measurements when the solvent effect is taken into account. These calculations and the molecular orbital analysis have allowed an explanation of the different behaviors of the three ligands toward Pb(II) and particularly the fact that no bathochromic shift is observed with the addition of lead(II) to a 5-hydroxyflavone solution. A complete assignment of the electronic absorption spectra of both free and complexed ligands has been carried out." @default.
- W2073131710 created "2016-06-24" @default.
- W2073131710 creator A5012411376 @default.
- W2073131710 creator A5064025870 @default.
- W2073131710 date "2005-07-08" @default.
- W2073131710 modified "2023-10-16" @default.
- W2073131710 title "Time Dependent Density Functional Theory Study of Electronic Absorption Properties of Lead(II) Complexes with a Series of Hydroxyflavones" @default.
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- W2073131710 doi "https://doi.org/10.1021/jp0525235" @default.
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