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.
https://hal-cea.archives-ouvertes.fr/cea-01725248
Contributor : Serge Palacin
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Submitted on : Wednesday, March 7, 2018 - 11:41:01 AM
Last modification on : Thursday, February 7, 2019 - 4:12:00 PM
Long-term archiving on : Friday, June 8, 2018 - 12:55:52 PM
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, Royal Society of Chemistry, In press, 42, pp.7612-7616. ⟨http://dx.doi.org/10.1039/C7NJ04816E⟩. ⟨10.1039/C7NJ04816E⟩. ⟨cea-01725248⟩
