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

Amy Lai, Jamie Clifton, Paula L. Diaconescu, Natalie Fey

Research output: Contribution to journalArticle (Academic Journal)

3 Citations (Scopus)
23 Downloads (Pure)

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.
Original languageEnglish
Pages (from-to)7021-7024
Number of pages4
JournalChemical Communications
Volume55
Issue number49
Early online date21 May 2019
DOIs
Publication statusPublished - 21 Jun 2019

Structured keywords

  • BCS and TECS CDTs

Keywords

  • Catalysis
  • Computational
  • prediction

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