Energetics of carboxylate-metal bonds in polymetallic rings
Using collision-induced dissociation mass spectrometry and density functional theory, we assess the energetics of polymetallic [Cr<sub>7</sub>NiF<sub>8</sub>(O<sub>2</sub>CR)<sub>16</sub>]<sup>-</sup> anions <i>in vacuo</i>, showing how the carboxylate influences the ring stability. We find the best correlation with the enthalpic contribution to the computed proton affinity of the isolated carboxylates, demonstrating how the stability of polymetallic rings can be predicted <i>in silico</i>.
Authors
- Richard E. P. Winpenny (ORCID: https://orcid.org/0000-0002-7101-3963)
- Cristina Trujillo (ORCID: https://orcid.org/0000-0001-9178-5146)
- George F. S. Whitehead (ORCID: https://orcid.org/0000-0003-1949-4250)
- Niklas Geue (ORCID: https://orcid.org/0000-0002-5216-8353)
- Perdita E. Barran (ORCID: https://orcid.org/0000-0002-7720-586X)
- Tim Renningholtz (ORCID: https://orcid.org/0000-0001-8793-4057)
- Grigore A. Timco (ORCID: https://orcid.org/0000-0003-0966-0315)
Institutions
- University of Manchester (GB)
Publication Details
- Journal
- Chemical Communications
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cc01911g
- Citations
- 3
- Primary Topic
- Molecular Sensors and Ion Detection
- Type
- article
- Field-Weighted Citation Impact
- 2.27
Funders
- University of Manchester
- Horizon 2020 Framework Programme
- Faculty of Science and Engineering, University of Manchester
- Biotechnology and Biological Sciences Research Council
- H2020 European Research Council