Computational mapping of redox-switchable metal complexes based on ferrocene derivatives. Issue 49 (30th May 2019)

• Record Type: Journal Article
• Authors: Lai, Amy; Clifton, Jamie; Diaconescu, Paula L.; Fey, Natalie
• Is Part Of: Chemical communications. Volume 55:Issue 49(2019)
• Page Start: 7021
• Page End: 7024
• Publication Date: 2019-05-30
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c9cc01977d
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : The properties of redox-switchable metal complexes have been captured with DFT-calculated parameters and processed into a map of chemical space, highlighting the effects of varying metals, donors, linkers and substituents in both accessible ferrocene oxidation states. 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.