Samarium Uses

 

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

MOPAC2012 input and output files: FINDOV.mop  FINDOV.arc

rm1 samariumrm1 samarium

 

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:

bis(Hydrogen tris(pyrazolyl)borato)-(dihydrogen bis(pyrazolyl)borato)-samarium(iii), CCDC: JAQNOE

MOPAC2012 input and output files: JAQNOE.mop  JAQNOE.arc

samarium pm7samarium pm7

 

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

MOPAC2009 input and output files: Sm_(NOWTUO).mop  Sm_(NOWTUO).arc

nowtuo samarium gabeditnowtuo samarium gabedit

 

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

MOPAC2009 input and output files: Sm_(CORKEZ).mop  Sm_(CORKEZ).arc

corkez samarium ccsdcorkez samarium gabedit

 

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

MOPAC2009 input and output files: Sm_(FUHQOO).mop  Sm_(FUHQOO).arc

FUHQOO samariumFUHQOO samarium