Issue 10, 2018

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

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

Supplementary files

Article information

Article type
Letter
Submitted
06 дек 2017
Accepted
05 мар 2018
First published
06 мар 2018

New J. Chem., 2018,42, 7612-7616

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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