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Journal articles
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.
Cited literature [9 references]
https://hal-cea.archives-ouvertes.fr/cea-01725248
Contributor : Serge Palacin <>
Submitted on : Wednesday, March 7, 2018 - 11:41:01 AM
Last modification on : Friday, March 5, 2021 - 3:09:13 PM
Long-term archiving on: : Friday, June 8, 2018 - 12:55:52 PM
Contributor : Serge Palacin <>
Submitted on : Wednesday, March 7, 2018 - 11:41:01 AM
Last modification on : Friday, March 5, 2021 - 3:09:13 PM
Long-term archiving on: : Friday, June 8, 2018 - 12:55:52 PM
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Lefevre_NJC2018_V0.pdf
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