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Issue 49, 2019
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Computational mapping of redox-switchable metal complexes based on ferrocene derivatives

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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

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Article information


Submitted
11 Mar 2019
Accepted
20 May 2019
First published
21 May 2019

Chem. Commun., 2019,55, 7021-7024
Article type
Communication
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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