Study of the effect of metal ions on hydroxyl-containing molecules

C. Kozmutza, F. Bartha, L. Udvardi, I. Varga

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

In the framework of the independent particle model the one-electron properties of the system can be written as the sum of contributions from the individual orbitais. Certain one-electron energetic quantities could also be attributed to the given orbitais using a convenient partition scheme, such as the method of separated molecular orbitais (SMOs). The one-electron properties can be derived from localized molecular orbitais (LMOs), too. The aim of this work is to shed light on possible interrelationships between certain SMO and LMO properties of an 'attacked' molecular systems and its activity ability. The calculations performed and presented here on the Mg2+ + H 2O system in the SMO framework lead to reliable results in comparative studies. Various configurations and basis sets were considered. We investigated the interaction ability between the Mg2+ and Ca 2+ ions and the water molecule in terms of first order LMO electric moments. Some calculations in localized representation on the interaction of the phenolic hydroxyl group and of the Mg2+ and the Ca2+ ion have also been carried out.

Original languageEnglish
Pages (from-to)2730-2740
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number14
DOIs
Publication statusPublished - Nov 15 2007

Fingerprint

Hydroxyl Radical
Metal ions
metal ions
Molecules
Electrons
Ions
molecules
electrons
molecular properties
electric moments
partitions
ions
interactions
Water
configurations
water

Keywords

  • Interaction ability
  • Localized representation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Study of the effect of metal ions on hydroxyl-containing molecules. / Kozmutza, C.; Bartha, F.; Udvardi, L.; Varga, I.

In: International Journal of Quantum Chemistry, Vol. 107, No. 14, 15.11.2007, p. 2730-2740.

Research output: Contribution to journalArticle

Kozmutza, C. ; Bartha, F. ; Udvardi, L. ; Varga, I. / Study of the effect of metal ions on hydroxyl-containing molecules. In: International Journal of Quantum Chemistry. 2007 ; Vol. 107, No. 14. pp. 2730-2740.
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