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Magnetic couplings mediated through the non-covalent interactions

Authorized Users Only
2012
Authors
Perić, Marko
Zlatar, Matija
Grubišić, Sonja
Gruden-Pavlović, Maja
Article (Published version)
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Abstract
Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong hydrogen bonds, namely [Mn(F)(4)HF2](2-), [Ni(HF2)(pyz)(2)](-), [Cu(HF2)(pyz)(2)](-), [Cu2F(HF)(HF2)(pyz)(4)](2-), [CuF2(H2O)(2)(pyz)] (where pyz = pyrazine), [Cu-2(php)(2)(H2O)(2)](2+) (php = 6-(pyridine-2-ylhydrazonomethyl)phenol), [Cu(L-1)(H2O)](+) (HL1 = 1-(2-hydroxyethylaminomethyl)-3-hydroxyethyl-1,3-diazacyclohexane), multi copper active centers from Escherichia coli multi-copper oxidase and peptidylglycine alpha-hydroxylating monooxygenase, and [CuBr4](2-). In most investigated structures, main function of hydrogen bonds is to achieve reasonable distances between the interacting units, which are necessary for the favorable superexchange interactions. Antiferromagnetic couplings in Cu(II) complexes decrease with increasing distance between two monomer units. Th...is work can help in rational design of new materials with this kind of bridging ligands.

Keywords:
DFT / Binuclear complexes / Magnetic couplings / Broken symmetry
Source:
Polyhedron, 2012, 42, 1, 89-94
Publisher:
  • Pergamon-Elsevier Science Ltd, Oxford
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)

DOI: 10.1016/j.poly.2012.04.040

ISSN: 0277-5387

WoS: 000307152900013

Scopus: 2-s2.0-84863783763
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1040
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IHTM

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