Gadolinium Compounds

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and James J. P. Stewart

J. Chem. Theory Comput., 2013, 9 (8), pp 3333–3341

Supplementary information available.

Example:

tris(2-Phenylamino-4-phenyliminopent-2-ene-N,N')-gadolinium(iii), CCDC: WEWNOB

MOPAC2012 input and output files: WEWNOB.mop  WEWNOB.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, 2010, 6 (7), pp 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

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., 2009, 20 (9), pp. 1638

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 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