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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 1
BKCSDE 29(1)
January 20, 2008 

Determination of Strongly Interacting Spin Exchange Paths in Cu2(O3PCH2PO3)
on the Basis of Spin Dimer Analysis
Hyun Woo Bae, Hyun-Joo Koo*
Spin dimer analysis, Superexchange interaction, Super-superexchange interaction, Magnetic orbitals, Electronic structure calculations
The magnetic properties of the organic/inorganic hybrid copper-methylenediphosphonate, Cu2(O3PCH2PO3) were examined by performing the spin dimer analysis based on the extended Huckel tight binding method. In Cu2(O3PCH2PO3) the CuO3 chains made up of edge-sharing CuO5 square pyramidal units are inter-linked by O-P-O bridges. The Cu-O-Cu superexchange interactions of the CuO3 chains are negligibly weak compared with the Cu-O…O-Cu super-superexchange interactions that occur between the CuO3 chains. The spin exchange interactions of Cu2(O3PCH2PO3) are dominated by three super-superexchange interactions, which leads to a three-dimensional antiferromagnetic spin lattice. The strongest spin exchange interactions form isolated spin dimers, which suggests that, to a first approximation, the magnetic properties can be described in terms of an isolated spin dimer model.
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