Assessment of the ground spin state of iron(i) complexes: insights from DFT predictive models†
We propose an extensive DFT benchmark investigation dealing with 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–[FeI]–X species.
- This article is part of the themed collection: Equilibrium Solution Coordination Chemistry