Gadolinium 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:
(12-Crown-4-O,O',O'',O''')-penta-aqua-gadolinium, CCDC: GINPOI
MOPAC2009 input and output files: Gd_(GAKYAS).mop Gd_(GAKYAS).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:
Aqua-tris(nitrato-O,O')-((p-tolylsulfinyl)methyldi-isopropylphosphonato-O)-gadolinium(iii), CCDC: JARBUZ
MOPAC2009 input and output files: Gd_(JARBUZ).mop Gd_(JARBUZ).arc
To be submitted.
Example:
Diaqua-(1,4,7,10,13,16,21,24-hexa-azabicyclic(8.8.8)hexacosane-4,6,13,15,21,23-hexaene)-gadolinium(iii), CCDC: GIDQUF
MOPAC2009 input and output files: Gd_(GIDQUF).mop Gd_(GIDQUF).arc
