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

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 orbitals. Certain one-electron energetic quantities could also be attributed to the given orbitals using a convenient partition scheme, such as the method of separated molecular orbitals (SMOs). The one-electron properties can be derived from localized molecular orbitals (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+ + H2O 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 Ca2+ 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. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007