A computational thermochemical value for Cr-Cu bond dissociation energy: using crystal field theory to understand the chemical bond in metal clusters
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
Semi-empirical (PM6) approach was employed to modelling Cr-Cu dimmer. The obtained bond dissociation energy for such specie agrees very well with experimental/reference values. It was verified that in the Cr-Cu dimmer, chromium has only one unpaired electron, meaning that copper behaves, in such dimmer, as a strong field ligand. Such results strongly suggest that 1:1 Cr-Cu bronzes must behave as a one unpaired electron compound and not a five unpaired electrons one, with, of course, remarkable influences on their magnetic properties.