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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Date
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.
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.