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, ElizabethFourie, EleanorMalan, F.P. (Frederick)Conradie, JeanetNiemantsverdriet, J.W. (Hans)Swarts, Jannie C.2025-02-212025-02-212024-11-15Buitendach, 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/molecules29225383.1420-3049 (online)10.3390/molecules29225383http://hdl.handle.net/2263/101119SUPPLEMENTARY 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.Please read abstract in the article.en© 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.IridiumFerroceneRuthenoceneβ-Diketonato complexesDFT CalculationsX-Ray-induced decompositionCytotoxic propertiesAntibacterial activityDensity functional theory (DFT)X-ray photoelectron spectroscopy (XPS)SDG-09: Industry, innovation and infrastructureUnexpected 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)]Article