Theoretical investigation of ferromagnetic-antiferromagnetic transition in a dinuclear Cu(II) complex with a structural deformation of core

Abstract

The magnetic properties of the dinuclear Cu(II) complex (especially for dichloro(guaninium)copper(II)) is investigated by broken-symmetry density functional method. Some of unrestricted DFT calculations with the 6-311G(d,p) basis sets for the lighter atoms indicate that the copper atoms may interact with either ferromagnetically or antiferromagnetically depending on the bridging angle of the ligand. The numerical calculations indicate a ferromagnetic coupling occurs below 92A degrees while the antiferromagnetic interactions start to emerge when the angle is greater than this value for this particular dinuclear complex.