Density functional complexation study of metal ions with poly(carboxylic acid) ligands. Part 2. Poly(acrylic acid-co-maleic acid), poly(methyl vinyl ether-co-maleic acid), and poly(epoxy succinic acid)

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Tutkijat

Organisaatiot

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

Kuvaus

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-co-maleic acid), poly(methyl vinyl ether-co-maleic acid), and poly(epoxy succinic acid) oligomers. The complexation energies for Mg 2+, Ca2+, Mn2+, and Fe3+ have been calculated and they have been corrected with previously determined metal specific correction parameters. The most effective ligand for all the metal ions was found to be poly(epoxy succinic acid). With Ca2+, poly(epoxy succinic acid) was found to form 6-coordinated complex with three metal-coordinating carboxylate oxygen, two ether oxygens, and one hydroxyl oxygen atom. All the other metals favoured 5-coordinated complexation geometry with four metal-coordinating carboxyl oxygens and one ether oxygen atom.

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut12653-12661
Sivumäärä9
JulkaisuPolymer
Vuosikerta46
Numero26
TilaJulkaistu - 12 joulukuuta 2005
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

ID: 5461125