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Issue 10, 2018
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Assessment of the ground spin state of iron(I) complexes: insights from DFT predictive models

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Abstract

We propose an extensive DFT benchmark investigation dealing with 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–[FeI]–X species.

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

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Publication details

The article was received on 06 Dec 2017, accepted on 05 Mar 2018 and first published on 06 Mar 2018


Article type: Letter
DOI: 10.1039/C7NJ04816E
Citation: New J. Chem., 2018,42, 7612-7616
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    Assessment of the ground spin state of iron(I) complexes: insights from DFT predictive models

    L. Rousseau, E. Brémond and G. Lefèvre, New J. Chem., 2018, 42, 7612
    DOI: 10.1039/C7NJ04816E

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