Assessment of the ground spin state of iron(I) complexes : insights from DFT predictive models
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.
Origin : Files produced by the author(s)
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