Assessment of the ground spin state of iron(I) complexes : insights from DFT predictive models

Lidie Rousseau 1 Eric Brémond 2 Guillaume Lefèvre 1, *
* Corresponding author
1 LCMCE - Laboratoire de Chimie Moléculaire et de Catalyse pour l'Energie (ex LCCEF)
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
2 ITODYS (UMR_7086) - Interfaces, Traitements, Organisation et Dynamique des Systèmes
Abstract : An efficient DFT benchmarking method is described for the assessment of the ground spin state of various iron(I) organometallic complexes. Factors determining the spin multiplicity are discussed. A focus is put on the analysis of the electronic structure of bis-ligated X$-$[Fe$^I$]$-$X species.
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Lidie Rousseau, Eric Brémond, Guillaume Lefèvre. Assessment of the ground spin state of iron(I) complexes : insights from DFT predictive models. New Journal of Chemistry, Royal Society of Chemistry, In press, 42, pp.7612-7616. ⟨10.1039/C7NJ04816E⟩. ⟨cea-01725248⟩

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