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:

tris(Hydrogen tris(pyrazol-1-yl)borate)-europium(iii), CCDC: EGOBEH

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:

tris(Nitrato-O,O')-bis(1,10-phenanthroline-N,N')-europium, CCDC: ECABOZ

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:

Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes

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

RSC Adv., 2013,3, 16747-16755

Supplementary information available.

Example:

bis(2,3,7,8,12,13,17,18-Octaethylporphyrin-N,N',N'',N''')-europium(iii), CCDC: GAPRUK

Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes

Ricardo O. Freire, Nivan B. da Costa Junior, Gerd B. Rocha, and Alfredo M. Simas

J. Chem. Theory Comput., 2006, 2 (1), pp 64–74

Supplementary information available.

Example:

tris(2,2'-oxydiacetato)-samarium(iii), CCDC: FUHQOO

Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes

Ricardo O. Freire, Nivan B. da Costa, Jr., Gerd B. Rocha, and Alfredo M. Simas

J. Chem. Theory Comput., 2007, 3 (4), pp 1588–1596

Supplementary information available.

Example:

triaqua-bis(pyridine-2,6-dicarboxylato)-samarium, CCDC: CORKEZ

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:

tris((N-Propionic acid-2-iminoethyl)amine)-diaqua-samarium(iii), CCDC: NOWTUO

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:

Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes

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

RSC Adv., 2013,3, 16747-16755

Supplementary information available.

Example:

tris(Pentafluoroanilido-tetrahydrofuran)-samarium(iii), CCDC: FINDOV