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)]

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

dc.contributor.author	Buitendach, Blenerhassitt E.
dc.contributor.author	Erasmus, Elizabeth
dc.contributor.author	Fourie, Eleanor
dc.contributor.author	Malan, F.P. (Frederick)
dc.contributor.author	Conradie, Jeanet
dc.contributor.author	Niemantsverdriet, J.W. (Hans)
dc.contributor.author	Swarts, Jannie C.
dc.date.accessioned	2025-02-21T08:01:56Z
dc.date.available	2025-02-21T08:01:56Z
dc.date.issued	2024-11-15
dc.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.	en_US
dc.description	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.	en_US
dc.description.abstract	Please read abstract in the article.	en_US
dc.description.department	Chemistry	en_US
dc.description.librarian	am2024	en_US
dc.description.sdg	SDG-09: Industry, innovation and infrastructure	en_US
dc.description.sponsorship	The South African National Research Foundation, the Central Research Fund of the University of the Free State, Bloemfontein, South Africa, Synfuels China Technology Co., Ltd., Beijing-Huairou, China and Syngaschem BV, The Netherlands.	en_US
dc.description.uri	https://www.mdpi.com/journal/molecules	en_US
dc.identifier.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.	en_US
dc.identifier.issn	1420-3049 (online)
dc.identifier.other	10.3390/molecules29225383
dc.identifier.uri	http://hdl.handle.net/2263/101119
dc.language.iso	en	en_US
dc.publisher	MDPI	en_US
dc.rights	© 2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license.	en_US
dc.subject	Iridium	en_US
dc.subject	Ferrocene	en_US
dc.subject	Ruthenocene	en_US
dc.subject	β-Diketonato complexes	en_US
dc.subject	DFT Calculations	en_US
dc.subject	X-Ray-induced decomposition	en_US
dc.subject	Cytotoxic properties	en_US
dc.subject	Antibacterial activity	en_US
dc.subject	Density functional theory (DFT)	en_US
dc.subject	X-ray photoelectron spectroscopy (XPS)	en_US
dc.subject	SDG-09: Industry, innovation and infrastructure	en_US
dc.title	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)]	en_US
dc.type	Article	en_US