Unexpected XPS binding energy observations further highlighted by DFT calculations of ruthenocene-containing [IrIII(ppy)2(RCOCHCORc)] complexes : cytotoxicity and crystal structure of [Ir(ppy)2(FcCOCHCORc)]

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Authors

Buitendach, Blenerhassitt E.
Erasmus, Elizabeth
Fourie, Eleanor
Malan, F.P. (Frederick)
Conradie, Jeanet
Niemantsverdriet, J.W. (Hans)
Swarts, Jannie C.

Journal Title

Journal ISSN

Volume Title

Publisher

MDPI

Abstract

Please read abstract in the article.

Description

SUPPLEMENTARY MATERIALS : Detailed XPS spectra of the Fe 2p region of FcCOCH2CORc, the N 1s region of 1–6, and Ru 3d regions of 1–6. Figures highlighting XPS and DFT relationships of 1–6. Tables providing crystallographic information and optimised coordinates from DFT calculations of free β-diketones and 1–6.
DATA AVAILABILITY STATEMENT : CCDC 2307998 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, by emailing data_request@ccdc.cam.ac.uk, or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK, Fax: +44-1223-336033.

Keywords

Iridium, Ferrocene, Ruthenocene, β-Diketonato complexes, DFT Calculations, X-Ray-induced decomposition, Cytotoxic properties, Antibacterial activity, Density functional theory (DFT), X-ray photoelectron spectroscopy (XPS), SDG-09: Industry, innovation and infrastructure

Sustainable Development Goals

SDG-09: Industry, innovation and infrastructure

Citation

Buitendach, B.E.; Erasmus, E.; Fourie, E.; Malan, F.P.; Conradie, J.; Niemantsverdriet, J.W.; Swarts, J.C. Unexpected XPS Binding Energy Observations Further Highlighted by DFT Calculations of Ruthenocene -Containing [IrIII(ppy)2 (RCOCHCORc)] Complexes: Cytotoxicity and Crystal Structure of [Ir(ppy)2(FcCOCHCORc)]. Molecules 2024, 29, 5383. https://DOI.org/10.3390/molecules29225383.