Magneto-Structural Correlation in Di-μ-oxo Bridged Dicopper Complexes—Predictability of Isotropic Exchange-Coupling Constant from Structure

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公開日
2003-11-26
権利情報
  • https://doi.org/10.1071/journalslicense
DOI
  • 10.1071/ch02150
公開者
CSIRO Publishing

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説明

<jats:p>The relation between isotropic exchange-coupling constant and their structural parameters was examined using 117 compounds containing di-µ-oxo dicopper (CuO2Cu) moiety. The Cu–O bond distances should be in the range of covalent bonding region, preferably 1.93 Å and should be less than 2.25 Å for the superexchange path. The scatter plot between the Cu–O–Cu angle (f) versus Cu ... Cu distance ( r ) suggests that large number of molecules have a Cu–O bond length of 1.93 Å, and their Cu ... Cu distances are determined by f. The atoms attached to bridging oxygen and ligands of copper can influence the exchange-coupling constant to a larger extent when compared to other distortions like deviation from planarity and ideal bond lengths and angles. It is suggested that the superexchange pathway is ineffective at Cu–O distances greater than 2.25 Å resulting into |2J| &lt; 50 cm–1 and no magneto-structural correlation for these systems could be given. The magneto-structural correlations are given by 2 J [cm–1] = –99.1 f [°] + 9587 = –4600 r [Å] + 13 226. A study including only four-coordinate copper atoms indicate that 2 J = (2/ r Cu-O)(–74.8 f + 7126 + B ) where r Cu-O is the Cu–O bond length and B is a correction term applied based on distortions and atoms attached to bridging oxygen and copper atoms. The above least-squares fit lines indicate continuity between antiferromagnetic and ferromagnetic regions crossing the 2 J = 0 value at around 97°.</jats:p>

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