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

Lidie Rousseau (1) , Eric Brémond (2) , Guillaume Lefèvre (1)

1 LCMCE - Laboratoire de Chimie Moléculaire et de Catalyse pour l'Energie (ex LCCEF)
2 ITODYS (UMR_7086) - Interfaces, Traitements, Organisation et Dynamique des Systèmes

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.

Domains: Material chemistry; Organic chemistry; Catalysis; Theoretical and/or physical chemistry

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, In press, 42, pp.7612-7616. ⟨10.1039/C7NJ04816E⟩. ⟨cea-01725248⟩