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

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

doi:10.1039/C9CC01977D

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

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

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

20 Citations (Scopus)

190 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 language	English
Pages (from-to)	7021-7024
Number of pages	4
Journal	Chemical Communications
Volume	55
Issue number	49
Early online date	21 May 2019
DOIs	https://doi.org/10.1039/C9CC01977D
Publication status	Published - 21 Jun 2019

Research Groups and Themes

BCS and TECS CDTs
Physical & Theoretical
Inorganic & Materials

Keywords

Catalysis
Computational
prediction

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10.1039/C9CC01977D

Full-text PDF (accepted author manuscript)
This is the author accepted manuscript (AAM). The final published version (version of record) is available online via RSC at https://pubs.rsc.org/en/content/articlelanding/2019/CC/C9CC01977D#!divAbstract . Please refer to any applicable terms of use of the publisher.
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Cite this

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title = "Computational mapping of redox-switchable metal complexes based on ferrocene derivatives",

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.",

keywords = "Catalysis, Computational, prediction",

author = "Amy Lai and Jamie Clifton and Diaconescu, \{Paula L.\} and Natalie Fey",

year = "2019",

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day = "21",

doi = "10.1039/C9CC01977D",

language = "English",

volume = "55",

pages = "7021--7024",

journal = "Chemical Communications",

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publisher = "Royal Society of Chemistry",

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T1 - Computational mapping of redox-switchable metal complexes based on ferrocene derivatives

AU - Lai, Amy

AU - Clifton, Jamie

AU - Diaconescu, Paula L.

AU - Fey, Natalie

PY - 2019/6/21

Y1 - 2019/6/21

N2 - 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.

AB - 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.

KW - Catalysis

KW - Computational

KW - prediction

U2 - 10.1039/C9CC01977D

DO - 10.1039/C9CC01977D

M3 - Article (Academic Journal)

SN - 1359-7345

VL - 55

SP - 7021

EP - 7024

JO - Chemical Communications

JF - Chemical Communications

IS - 49

ER -

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

Abstract

Research Groups and Themes

Keywords

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Equipment

Research Data Storage Facility (RDSF)

Cite this