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A computational thermochemical value for Cr-Cu bond dissociation energy: using crystal field theory to understand the chemical bond in metal clusters

preprint
submitted on 28.03.2020 and posted on 30.03.2020 by Robson de Farias

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.

History

Email Address of Submitting Author

robdefarias@yahoo.com.br

Institution

UFRN

Country

Brazil

ORCID For Submitting Author

0000-0003-3132-7754

Declaration of Conflict of Interest

There is not any conflict of interest.

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