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 Tsh 2017
Accepted
05 Ube 2018
First published
06 Ube 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements