Fig. 3: Zn 1s HERFD-XANES, NR-/R-VtC-XES, and DFT calculated spectra of ZnEt2 and common zinc-containing compounds. | Communications Chemistry

Fig. 3: Zn 1s HERFD-XANES, NR-/R-VtC-XES, and DFT calculated spectra of ZnEt2 and common zinc-containing compounds.

From: Determining structure and Zn-specific Lewis acid-base descriptors for diorganozincs in non-coordinating solvents using X-ray spectroscopy

Fig. 3

0.1 M ZnEt2 in toluene, ZnCl2(THF)2 (0.1 M ZnCl2 in THF), [Zn(NCMe)6]2+ (0.1 M Zn(OTf)2 in MeCN) and [Zn(OH2)6]2+ (0.1 M ZnCl2 in H2O): a Zn 1s HERFD-XANES spectra (y intensities normalised), b TDDFT calculations of Zn 1s HERFD-XANES (shifted by –8.90 eV to visually match experimental Zn 1s HERFD-XANES spectra69), c Zn 1s NR-VtC-XE spectra, d KS-DFT calculations of Zn 1s NR-VtC-XE spectra (shifted by −8.90 eV to visually match experimental Zn 1s NR-VtC-XE spectra). e R-VtC-XE spectra. f Visual representations for key Zn p-based OMOs and UMOs; for ZnEt2 the LUMO + 2 is degenerate (or near-degenerate) with another UMO (Supplementary Fig. 8).

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