Please use this identifier to cite or link to this item:
|Title:||Magneto-structural correlation in Di-?-oxo bridged dicopper complexes - Predictability of isotropic exchange-coupling constant from structure|
Least squares approximations
Dioxo bridged dicopper
Exchange coupling energies
Isotropic exchange coupling constant
Least squares fit
Magneto structural correlations
|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�.|
|Appears in Collections:||Articles|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.