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

Tutkimustuotos: Lehtiartikkeli

Standard

Density functional complexation study of metal ions with poly(carboxylic acid) ligands. Part 1. Poly(acrylic acid) and poly(α-hydroxy acrylic acid). / Pesonen, Henna; Sillanpää, Atte; Aksela, Reijo; Laasonen, Kari.

julkaisussa: Polymer, Vuosikerta 46, Nro 26, 12.12.2005, s. 12641-12652.

Tutkimustuotos: Lehtiartikkeli

Harvard

APA

Vancouver

Author

Pesonen, Henna ; Sillanpää, Atte ; Aksela, Reijo ; Laasonen, Kari. / Density functional complexation study of metal ions with poly(carboxylic acid) ligands. Part 1. Poly(acrylic acid) and poly(α-hydroxy acrylic acid). Julkaisussa: Polymer. 2005 ; Vuosikerta 46, Nro 26. Sivut 12641-12652.

Bibtex - Lataa

@article{4ffb679b5ccb41ffa1c3aa90ae256d91,
title = "Density functional complexation study of metal ions with poly(carboxylic acid) ligands. Part 1. Poly(acrylic acid) and poly(α-hydroxy acrylic acid)",
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) (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.",
keywords = "Ab initio calculations, Binding energies, Metal ion complexation",
author = "Henna Pesonen and Atte Sillanp{\"a}{\"a} and Reijo Aksela and Kari Laasonen",
year = "2005",
month = "12",
day = "12",
doi = "10.1016/j.polymer.2005.10.069",
language = "English",
volume = "46",
pages = "12641--12652",
journal = "Polymer",
issn = "0032-3861",
number = "26",

}

RIS - Lataa

TY - JOUR

T1 - Density functional complexation study of metal ions with poly(carboxylic acid) ligands. Part 1. Poly(acrylic acid) and poly(α-hydroxy acrylic acid)

AU - Pesonen, Henna

AU - Sillanpää, Atte

AU - Aksela, Reijo

AU - Laasonen, Kari

PY - 2005/12/12

Y1 - 2005/12/12

N2 - 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.

AB - 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.

KW - Ab initio calculations

KW - Binding energies

KW - Metal ion complexation

UR - http://www.scopus.com/inward/record.url?scp=29144473048&partnerID=8YFLogxK

U2 - 10.1016/j.polymer.2005.10.069

DO - 10.1016/j.polymer.2005.10.069

M3 - Article

VL - 46

SP - 12641

EP - 12652

JO - Polymer

JF - Polymer

SN - 0032-3861

IS - 26

ER -

ID: 5461269