Issue 8, 2004

Molecular dynamics simulations of lanthanide(iii) diphenyldimethylpyridinyl–dicarboxyamide complexes in water and in methanol: evidence for both first and second sphere complexes

Abstract

We report a molecular dynamics simulation study of lanthanide(III) diphenyldimethylpyridinyl-dicarboxyamide (Ph2Me2PDA) complexes in water and methanol, with nitrate (NO3) counter-ions. Depending on the cation size (La3+, Eu3+, and Lu3+) and on the number of PDA ligands initially located in the cation's first sphere of coordination, two opposite behaviors are observed. In the case of a 1∶3 cation∶ligand stoichiometry with nitrates far from the cation, the PDA ligands partially move in the second sphere for La3+ and Eu3+, whereas they remain in the first coordination sphere for the smaller cation. In the case of a 1∶2 cation∶ligand stoichiometry with nitrates coordinated to the cation, the PDA ligands remain tridentate for the larger cation (La3+), whereas they partly move to the second sphere for the smaller cations, without dissociation. In the case of second sphere ligands, solvent molecules located in the cation's first coordination sphere provide a H-bond bridge between the cation and the amidic oxygen of the ligand remaining in the second sphere.

Supplementary files

Article information

Article type
Paper
Submitted
13 Nov 2003
Accepted
22 Jan 2004
First published
01 Mar 2004

Phys. Chem. Chem. Phys., 2004,6, 1672-1678

Molecular dynamics simulations of lanthanide(III) diphenyldimethylpyridinyl–dicarboxyamide complexes in water and in methanol: evidence for both first and second sphere complexes

M. Dobler and M. Hirata, Phys. Chem. Chem. Phys., 2004, 6, 1672 DOI: 10.1039/B314656A

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