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
Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Ricardo O. Freire and Alfredo M. Simas
JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 6 Issue: 7 Pages: 2019-2023
Supplementary information available.
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
