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Issue 43, 2012
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Electronic structure and bonding of lanthanoid(iii) carbonates

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Abstract

Quantum chemical calculations were employed to elucidate the structural and bonding properties of La(III) and Lu(III) carbonates. These elements are found at the beginning and end of the lanthanoid series, respectively, and we investigate two possible metal-carbonate stoichiometries (tri- and tetracarbonates) considering all possible carbonate binding motifs, i.e., combinations of mono- and bidentate coordination. In the gas phase, the most stable tricarbonate complexes coordinate all carbonates in a bidentate fashion, while the most stable tetracarbonate complexes incorporate entirely monodentate carbonate ligands. When continuum aqueous solvation effects are included, structures having fully bidentate coordination are the most favorable in each instance. Investigation of the electronic structures of these species reveals the metal–ligand interactions to be essentially devoid of covalent character.

Graphical abstract: Electronic structure and bonding of lanthanoid(iii) carbonates

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Publication details

The article was received on 14 Jun 2012, accepted on 31 Jul 2012 and first published on 01 Aug 2012


Article type: Paper
DOI: 10.1039/C2CP41996C
Phys. Chem. Chem. Phys., 2012,14, 14822-14831

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    Electronic structure and bonding of lanthanoid(III) carbonates

    Y. Jeanvoine, P. Miró, F. Martelli, C. J. Cramer and R. Spezia, Phys. Chem. Chem. Phys., 2012, 14, 14822
    DOI: 10.1039/C2CP41996C

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