Issue 49, 2019

Computational mapping of redox-switchable metal complexes based on ferrocene derivatives

Abstract

DFT calculations were used to capture the properties of redox-switchable metal complexes relevant to the ring-opening polymerisation of cyclic esters by varying the metals, donors, linkers, and substituents in both accessible ferrocene oxidation states. A map of this chemical space highlights that modifying the ligand architecture and the metal has a larger impact on structural changes than changing the oxidation state of the ferrocene backbone.

Graphical abstract: Computational mapping of redox-switchable metal complexes based on ferrocene derivatives

Supplementary files

Article information

Article type
Communication
Submitted
11 Mac 2019
Accepted
20 Mei 2019
First published
21 Mei 2019

Chem. Commun., 2019,55, 7021-7024

Author version available

Computational mapping of redox-switchable metal complexes based on ferrocene derivatives

A. Lai, J. Clifton, P. L. Diaconescu and N. Fey, Chem. Commun., 2019, 55, 7021 DOI: 10.1039/C9CC01977D

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