Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems

J Chem Theory Comput. 2010 Oct 12;6(10):3092-101. doi: 10.1021/ct100329n.

Abstract

The antisymmetric magnetic interaction is studied using correlated wave-function-based calculations in oxo-bridged copper bimetallic complexes. All of the anisotropic multispin Hamiltonian parameters are extracted using spin-orbit state interaction and effective Hamiltonian theory. It is shown that the methodology is accurate enough to calculate the antisymmetric terms, while the small symmetric anisotropic interactions require more sophisticated calculations. The origin of the antisymmetric anisotropy is analyzed, and the effect of geometrical deformations is addressed.