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Journal Articles New Journal of Chemistry Year : 2018

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

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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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cea-01725248 , version 1 (07-03-2018)

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