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Title: Computational mapping of redox-switchable metal complexes based on ferrocene derivatives
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.
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Journal Name:
Chemical Communications
Page Range or eLocation-ID:
7021 to 7024
Sponsoring Org:
National Science Foundation
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