A theoretical study of the L 3 pre-edge XAS in Cu( ii ) complexes
L 2,3 spectra of Cu( ii ) complexes have been simulated by means of time dependent DFT. Besides the agreement between theory and experiment, the adopted approach provided further insights into the use of the Cu( ii ) L 3 -edge intensity and position to investigate the Cu–ligand symmetry-restricted c...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2014, Vol.16 (37), p.19852-19855 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | L
2,3
spectra of Cu(
ii
) complexes have been simulated by means of time dependent DFT. Besides the agreement between theory and experiment, the adopted approach provided further insights into the use of the Cu(
ii
) L
3
-edge intensity and position to investigate the Cu–ligand symmetry-restricted covalency and the ligand-field strength. |
|---|---|
| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/C4CP02441A |