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Density functional complexation study of metal ions with poly(carboxylic acid) ligands. Part 1. Poly(acrylic acid) and poly(α-hydroxy acrylic acid) |
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| Authors: | Henna Pesonen Atte Sillanp Reijo Aksela Kari Laasonen |
| Affiliation: | aDepartment of Chemistry, University of Naples ‘Federico II’, I-80126 Naples, Italy bKemira Oyj, Espoo Research Center, P.O. Box 44, FIN-02271, Espoo, Finland cDepartment of Chemistry, University of Oulu, P.O. Box 3000, FIN-90014, Finland |
| Abstract: | 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 Mg2+, 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. |
| Keywords: | Ab initio Complexation Metal ions |
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