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:

Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)

Ricardo O. Freire, Gerd B. Rocha, Alfredo M. Simas

Journal of Computational Chemistry, 2005, 26 (14), pp 1524-1528

Supplementary information available.

Example:

Diaqua-bis(nitrato-O,O')-(2,2':6',2''-terpyridine)-ytterbium, CCDC: EFIZUO

Modeling rare earth complexes: Sparkle/AM1 parameters for thulium (III)

Freire RO, Rocha GB, Simas AM

CHEMICAL PHYSICS LETTERS, 2005, 411 (1-3), pp 61-65

Example:

Tetraqua-(tetraethylene glycol)-thulium, CCDC: KITHAW

Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III)

Freire RO, Rocha GB, Simas AM

CHEMICAL PHYSICS LETTERS, 2006, 425 (1-3), pp 138-141

Example:

((4R,9R,19R,24R)-3,10,18,25,31,32-hexa-azapentacyclo(25.3.1.1^12,16.0^4,9.0^19,24)dotriaconta-1(31),2,10,12,14,16(32),17,25,27,29-decaene)-bis(nitrato-O,O')-thulium(iii), CCDC: MEDNAK

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(Perfluoroacetylacetonato)-triphenylphosphoryl-thulium, CCDC: MIHPAU

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(μ2-α, α',α''-Nitrilotri(6-methyl-2-pyridinecarboxylato))-di-aqua-di-thulium(iii), CCDC: NIHZUZ

AM1 Sparkle modeling of Er(III) and Ce(III) coordination compounds

Ricardo O. Freire, Elizete V. do Monte, Gerd B. Rocha, and Alfredo M. Simas

Journal of Organometallic Chemistry, 2006, 691 (11), pp 2584–2588

Supplementary information available.