Promethium 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(2,6-bis(Hydroxymethyl)pyridine)-samarium(iii), CCDC: QIPQOV

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

rm1 promethiumrm1 promethium

 

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:

Nona-aqua-promethium(iii), CCDC: BUVWUK01

MOPAC2012 input and output files: BUVWUK01.mop  BUVWUK01.arc

promethium pm7promethium 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.

 

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.

 

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.