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

Robson de Farias

doi:10.26434/chemrxiv.12044106.v1

Inorganic Chemistry

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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

30 March 2020, Version 1

Working Paper

Robson de Farias

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This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

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.

Keywords

Chromium, copper, clusters, bond dissociation energy, crystal field theory

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