Density functional complexation study of metal ions with poly(carboxylic acid) ligands. Part 1. Poly(acrylic acid) and poly(α-hydroxy acrylic acid)

Research output: Contribution to journalArticle


Research units

  • University of Oulu
  • University of Naples Federico II
  • Kemira Oyj


We have studied metal ion complexation with poly(carboxylic acid) ligands using density functional methods and a continuum solvation model (COSMO). Geometry optimisations have been carried out for metal complexes of poly(acrylic acid) (PAA) and poly(α-hydroxy acrylic acid) (PHA) oligomers. The complexation energies for Mg2+, Ca2+, Mn 2+, Fe3+, and Zn2+ with one oligomer ligand (pentamer), and two ligands (dimer and trimer) have been calculated. The nature of hydrogen bonding in PHA has been studied both in free oligomers and in metal complexes. The obtained binding degrees are in good agreement with experimental results although with quite small energy differences. The complexation energies were found to be very sensitive to changes in internal hydrogen bonds. The role of hydroxyl oxygen atoms in metal ion binding was observed to be more important for Ca2+ than for other metals.


Original languageEnglish
Pages (from-to)12641-12652
Number of pages12
Issue number26
Publication statusPublished - 12 Dec 2005
MoE publication typeA1 Journal article-refereed

    Research areas

  • Ab initio calculations, Binding energies, Metal ion complexation

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