
%0 Journal Article
%A Chandramouli, G. V. R. 
%A Kundu, T. K. 
%A Manoharan, P. T. 
%T Magneto-Structural Correlation in Di-&#956;-oxo Bridged Dicopper Complexes&#8212;Predictability of Isotropic Exchange-Coupling Constant from Structure
%J Australian Journal of Chemistry
%D 2003/11/26
%V 56
%N 12
%P 1239-1248
%K 
%R https://doi.org/10.1071/CH02150
%U https://www.publish.csiro.au/paper/CH02150 
%X The relation between isotropic exchange-coupling constant and their structural parameters was examined using 117 compounds containing di-&#956;-oxo dicopper (CuO2Cu) moiety. The Cu&#8211;O bond distances should be in the range of covalent bonding region, preferably 1.93 &#197; and should be less than 2.25 &#197; for the superexchange path. The scatter plot between the Cu&#8211;O&#8211;Cu angle (&#966;) versus Cu ... Cu distance (r) suggests that large number of molecules have a Cu&#8211;O bond length of 1.93 &#197;, and their Cu ... Cu distances are determined by &#966;. 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&#8211;O distances greater than 2.25 &#197; resulting into &#124;2J&#124; < 50 cm&#8211;1 and no magneto-structural correlation for these systems could be given. The magneto-structural correlations are given by 2J [cm&#8211;1] = &#8211;99.1 &#966; [&#176;] + 9587 = &#8211;4600 r [&#197;] + 13 226. A study including only four-coordinate copper atoms indicate that 2J = (2/rCu-O)(&#8211;74.8 &#966; + 7126 + B) where rCu-O is the Cu&#8211;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&#176;. 
