University of Sussex
Browse
article_upload.pdf (1.53 MB)

A computational study of carbene ligand stabilization of biomimetic models of the rotated Hred state of [FeFe]-hydrogenase

Download (1.53 MB)
journal contribution
posted on 2023-06-09, 17:25 authored by Bitupon Borthakur, Alfredo VargasAlfredo Vargas, Ashwini Kumar Phukan
Stabilization of fully rotated conformation at one of the iron center has been achieved for the reduced Fe(I)Fe(I) state in chelated cyclic alkyl amino carbene (CAAC) substituted biomimetic hydrogenase model complex. This study indicates that the spatial orientation of the chelated NHCs at one of the iron center plays a major role in determining the geometry at the other iron center. We also made an attempt at explaining the electronic origin behind the favorability of rotated vs unrotated structure in asymmetrically substituted chelated vs monodentate NHC complexes.

History

Publication status

  • Published

File Version

  • Accepted version

Journal

European Journal of Inorganic Chemistry

ISSN

1434-1948

Publisher

Wiley

Issue

17

Volume

2019

Page range

2295-2303

Department affiliated with

  • Chemistry Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2019-04-01

First Open Access (FOA) Date

2020-03-26

First Compliant Deposit (FCD) Date

2019-04-01

Usage metrics

    University of Sussex (Publications)

    Categories

    No categories selected

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC