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- W1999821034 abstract "The interaction of lanthanide(III) cations (Ln(III) = Sm(III), Eu(III), and Tb(III)) with the deprotonated form of the coumarin-3-carboxylic acid (cca-) has been investigated by density functional theory (DFT/B3LYP) and confirmed by reference MP2 and CCSD(T) computations. Solvent effects on the geometries and stabilities of the Ln(III) complexes were computed using a combination of water clusters and a continuum solvation model. The following two series of systems were considered: (i) Ln(cca)2+, Ln(cca)2+, Ln(cca)3 and (ii) Ln(cca)(H2O)2Cl2, Ln(cca)2(H2O)2Cl, Ln(cca)3. The strength and character of the Ln(III)-cca- bidentate bonding were characterized by calculated Ln-O bond lengths, binding energies, ligand deformation energies, energy partitioning analysis, sigma-donation contributions, and natural population analyses. The energy decomposition calculations predicted predominant electrostatic interaction terms to the Ln-cca bonding (ionic character) and showed variations of the orbital interaction term (covalent contributions) for the Ln-cca complexes studied. Electron distribution analysis suggested that the covalent contribution comes mainly from the interaction with the carboxylate moiety of cca-." @default.
- W1999821034 created "2016-06-24" @default.
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- W1999821034 creator A5088933747 @default.
- W1999821034 date "2007-11-09" @default.
- W1999821034 modified "2023-09-27" @default.
- W1999821034 title "Theoretical Study of Metal−Ligand Interaction in Sm(III), Eu(III), and Tb(III) Complexes of Coumarin-3-Carboxylic Acid in the Gas Phase and Solution" @default.
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- W1999821034 doi "https://doi.org/10.1021/ic7016616" @default.
- W1999821034 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17990875" @default.
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