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Title: Magneto-structural correlation in Di-?-oxo bridged dicopper complexes - Predictability of isotropic exchange-coupling constant from structure
Authors: Chandramouli, G.V.R.
Kundu, T.K.
Manoharan, P.T.
Keywords: Antiferromagnetic materials
Ferromagnetic materials
Hydrogen bonds
Least squares approximations
Magnetic materials
Molecular structure
Rate constants
Dioxo bridged dicopper
Exchange coupling energies
Isotropic exchange coupling constant
Least squares fit
Magneto structural correlations
Copper compounds
Issue Date: 2003
Citation: Australian Journal of Chemistry, 56(12), 1239-1248
Abstract: The relation between isotropic exchange-coupling constant and their structural parameters was examined using 117 compounds containing di-?-oxo dicopper (CuO 2Cu) moiety. The Cu-O bond distances should be in the range of covalent bonding region, preferably 1.93 � and should be less than 2.25 � for the superexchange path. The scatter plot between the Cu-O-Cu angle (�) versus Cu ? Cu distance (r) suggests that large number of molecules have a Cu-O bond length of 1.93 �, and their Cu ? Cu distances are determined by �. 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 � resulting into |2J| < 50 cm -1 and no magneto-structural correlation for these systems could be given. The magneto-structural correlations are given by 2J [cm -1] = -99.1 � [�] + 9587 = -4600 r [�] + 13 226. A study including only four-coordinate copper atoms indicate that 2J = (2/r Cu-O)(-74.8 � + 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 2J = 0 value at around 97�.
ISSN: 49425
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