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 m...
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| Veröffentlicht in: | Chemical communications (Cambridge, England) England), 2019-06, Vol.55 (49), p.721-724 |
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| container_title | Chemical communications (Cambridge, England) |
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| creator | Lai, Amy Clifton, Jamie Diaconescu, Paula L Fey, Natalie |
| description | 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.
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. |
| doi_str_mv | 10.1039/c9cc01977d |
| format | Article |
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| ispartof | Chemical communications (Cambridge, England), 2019-06, Vol.55 (49), p.721-724 |
| issn | 1359-7345 1364-548X |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Computation Coordination compounds Donors (electronic) Esters Mapping Organic chemistry Oxidation Personal computers Ring opening polymerization Tables (data) Valence |
| title | Computational mapping of redox-switchable metal complexes based on ferrocene derivatives |
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