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
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:
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
