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A four-parameter system for rationalising the electronic properties of transition metal–radical ligand complexes

Title data

Mews, Nicole ; Reimann, Marc ; Hörner, Gerald ; Kaupp, Martin ; Schubert, Hartmut ; Berkefeld, Andreas:
A four-parameter system for rationalising the electronic properties of transition metal–radical ligand complexes.
In: Dalton Transactions. Vol. 49 (29 June 2021) Issue 28 . - pp. 9735-9742.
ISSN 1477-9234
DOI: https://doi.org/10.1039/D0DT02237C

Project information

Project financing: Deutsche Forschungsgemeinschaft

Abstract in another language

A system of four principal parameters is reported that provides a unified description of the electronic and chemical properties of radical-ligand coordination compounds. This type of parametrisation applies to compositionally different types of radical-ligands, and the principal parameters rank in the following order: (a) coordination mode (metal–ligand orbital alignment) > (b) metal linkage > (c) ligand charge > (d) geometric strain (on orbital overlap). A series of group-10 metal complexes of an open-shell thiolate-arene-thiolate ligand suits to differentiate between three of the four effects in a clear-cut fashion, which allowed sorting these into a semi-quantitative order for the first time. Combined experimental and TD-DFT data aided in distinguishing structural effects from metal specific contributions such as relativistic effects. The applicability of spectroscopic and structure properties to serve as characteristic markers for comparison is discussed with regard to the large body of planar radical-ligand structures.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry IV
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry IV > Chair Inorganic Chemistry IV - Univ.-Prof. Dr. Birgit Weber
Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 15 Jun 2021 13:18
Last Modified: 15 Jun 2021 13:18
URI: https://eref.uni-bayreuth.de/id/eprint/65906