A theoretical study of the L3 pre-edge XAS in Cu(II) complexes

G. Mangione; M. Sambi; M. V. Nardi; M. Casarin

doi:10.1039/C4CP02441A

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A theoretical study of the L₃ pre-edge XAS in Cu(ii) complexes†

G. Mangione,^a M. Sambi,^a M. V. Nardi^bc and M. Casarin*^a

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* Corresponding authors

^a Department of Chemical Sciences and INSTM, via Marzolo 1, 35131 Padova, Italy
E-mail: maurizio.casarin@unipd.it

^b Istituto dei Materiali per l'Elettronica ed il Magnetismo, Consiglio Nazionale delle Ricerche IMEM-CNR, Via alla Cascata 56/C – Povo, 38123 Trento, Italy

^c Institut für Physik, Humboldt-Universität zu Berlin, Newtonstrasse 15, 12489 Berlin, Germany

Abstract

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) L₃-edge intensity and position to investigate the Cu–ligand symmetry-restricted covalency and the ligand-field strength.

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Article information

DOI: https://doi.org/10.1039/C4CP02441A
Article type: Communication
Submitted: 03 Jun 2014
Accepted: 05 Aug 2014
First published: 07 Aug 2014

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Phys. Chem. Chem. Phys., 2014,16, 19852-19855

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A theoretical study of the L₃ pre-edge XAS in Cu(II) complexes

G. Mangione, M. Sambi, M. V. Nardi and M. Casarin, Phys. Chem. Chem. Phys., 2014, 16, 19852 DOI: 10.1039/C4CP02441A

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