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.

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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.

URI: http://hdl.handle.net/2263/101119

Date: 2024-11-15

Abstract:

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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.

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