Please use this identifier to cite or link to this item: http://kurumsalarsiv.tenmak.gov.tr/handle/20.500.12878/996
Title: A theoretical analysis of the explanation of the significant differences in antiferromagnetic interactions between homologous μ-alkoxo and acetate bridged dicopper(II) complexes: ab initio and semi-empirical calculations
Authors: Zeyrek, C. Tuğrul
Elmalı, Ayhan
Elerman, Y.
TAEK-ANAEM
0000-0001-6744-7841
Keywords: Magnetic properties
Manyetik özellikler
Dinuclear copper(II) complex
Dinükleer bakır (II) kompleksi
Antiferromagnetic coupling
Antiferromanyetik kaplin
Ab initio calculations
Ab inityo hesaplamaları
Molecular orbitals
Moleküler orbitaller
Issue Date: Jul-2004
Publisher: Elsevier
Citation: Zeyrek, C. T., Elmalı, A. ve Elerman, Y. (2004). A theoretical analysis of the explanation of the significant differences in antiferromagnetic interactions between homologous μ-alkoxo and acetate bridged dicopper(II) complexes: ab initio and semi-empirical calculations. Journal of Molecular Structure: THEOCHEM, 680(1-3), 159-164.
Abstract: A magnetostructural classification of dimmers, containing the Cu (μ-alkoxo) Cu core, based on data obtained from X-ray diffraction analysis reported in the literature has been performed. In these complexes, the local geometry around the copper ions is generally a square planar and each copper ion is surrounded by one N atom and three O atoms. The influence of the overlap interactions between the bridging ligands and the metal (Cu) d orbitals on the super-exchange coupling constant has been studied by means of ab initio Restricted Hatree–Fock molecular orbital calculations. The interaction between the magnetic d orbitals and highest occupied molecular orbitals of the acetate oxygens has been investigated in homologous μ-acetato-bridged dicopper(II) complexes which have significantly different −2J values (the energy separation between the spin-triplet and spin-singlet states). In order to determine the nature of the fronter orbitals, Extended Hückel molecular Orbital calculations are also reported. Ab initio restricted Hartree–Fock calculations have shown that the acetato bridge and the alkoxide bridge contribute to the magnetic interaction countercomplementarily to reduce antiferromagnetic interaction.
URI: http://kurumsalarsiv.tenmak.gov.tr/handle/20.500.12878/996
ISSN: 0166-1280
Appears in Collections:Makale 2000-2009 yılları

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