SCHEDULED MAINTENANCE
Assessment of the ground spin state of iron(i) complexes: insights from DFT predictive models†
E.
Brémond 
b
and
G.
Lefèvre
*a
b
and
G.
Lefèvre
*a
Abstract
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
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