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Study of the effect of metal ions on hydroxyl–containing molecules
Author(s) -
Kozmutza C.,
Bartha F.,
Udvardi L.,
Varga I.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21468
Subject(s) - atomic orbital , chemistry , molecular orbital , ion , molecule , electron , computational chemistry , atomic physics , localized molecular orbitals , chemical physics , molecular orbital theory , physics , quantum mechanics , organic chemistry
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 Mg 2+ + H 2 O 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 Mg 2+ 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 Mg 2+ and the Ca 2+ ion have also been carried out. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007