L2,3 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) L3-edge intensity and position to investigate the Cu-ligand symmetry-restricted covalency and the ligand-field strength.
A theoretical study of the L3pre-edge XAS in Cu(ii) complexes
MANGIONE, GIULIA;SAMBI, MAURO;CASARIN, MAURIZIO
2014
Abstract
L2,3 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) L3-edge intensity and position to investigate the Cu-ligand symmetry-restricted covalency and the ligand-field strength.
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