Europium Compounds
Sparkle Model for the Calculation of Lanthanide Complexes: AM1 Parameters for Eu(III), Gd(III), and Tb(III)
Ricardo O. Freire, Gerd B. Rocha, and Alfredo M. Simas
Inorg. Chem., 2005, 44 (9), pp 3299–3310
Supplementary information available: [1], [2]
Example:
Penta-aqua-(triethylene glycol-O,O',O'',O''')-europium, CCDC: FUXPOD
MOPAC2009 input and output files: Eu_(FUXPOD).mop Eu_(FUXPOD).arc
Sparkle/PM3 for the Modeling of Europium(III), Gadolinium(III), and Terbium(III) Complexes
Ricardo O. Freire, Gerd B. Rocha and Alfredo M. Simas
J. Braz. Chem. Soc., Vol. 20, No. 9, 1638, 2009.
Supplementary information available.
Example:
tris(Hydrogen tris(pyrazol-1-yl)borate)-europium(iii), CCDC: EGOBEH
MOPAC2009 input and output files: Eu_(EGOBEH).mop Eu_(EGOBEH).arc
To be submitted.
Example:
tris(Nitrato-O,O')-bis(1,10-phenanthroline-N,N')-europium, CCDC: ECABOZ
MOPAC2009 input and output files: Eu_(ECABOZ).mop Eu_(ECABOZ).arc
