Magneto-structural correlations in doubly hydroxo-bridged Cu(II)-dimers

TL;DR

This paper investigates the magneto-structural correlations in doubly hydroxo-bridged Cu(II)-dimers using an analytical orbital interaction approach to understand the magnetic coupling mechanisms.

Contribution

It introduces an analytical scheme based on orbital interactions to calculate the transfer integral, providing detailed insight into magnetic behavior of Cu-dimers.

Findings

Analytical approach effectively predicts magnetic coupling constants.

Orbital interactions elucidate superexchange mechanisms.

Results align with experimental and numerical data.

Abstract

The magneto-structural correlations of superexchange-coupled doubly hydroxo-bridged Cu(II)-dimers have been investigated. To this end, an analytical approach has been applied to [Cu2(OH)2F4]2- model complexes. This approach supplies an analytical scheme, based on orbital interactions, for calculating the transfer integral, HAB, which is shown to play the key role in the magnetic coupling constant J for understanding magneto-structural correlations. The single contributions to the transfer integral are calculated and described explicitly. Therefore, this approach supplies a detailed insight into the magnetic behavior and the interaction mechanisms of the hydroxo-bridged Cu-dimers. All analytical results are compared with experimental and numerical data.