Inorganic Chemistry
Inorganic Chemistry
5 years ago

On The Density Functional Theory Treatment of Lanthanide Coordination Compounds: A Comparative Study in a Series of Cu–Ln (Ln = Gd, Tb, Lu) Binuclear Complexes

On The Density Functional Theory Treatment of Lanthanide Coordination Compounds: A Comparative Study in a Series of Cu–Ln (Ln = Gd, Tb, Lu) Binuclear Complexes
Bogdan Frecus, Marco Scarrozza, Alessandro Stroppa, Fanica Cimpoesu, Dan Maftei, Ionel Humelnicu, Marilena Ferbinteanu
A methodology for DFT treatment of lanthanide complexes is presented, with critical assessments in the account of ligand field effects.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b00587

DOI: 10.1021/acs.inorgchem.7b00587

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