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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

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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Dates and versions

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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