Thulium 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
Supplementary information available.
Example:
bis(μ2-α, α',α''-Nitrilotri(6-methyl-2-pyridinecarboxylato))-di-aqua-di-thulium(iii), CCDC: NIHZUZ
MOPAC2012 input and output files: NIHZUZ.mop NIHZUZ.arc
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:
hexakis(Acetonitrile)-(2,4-di-imino-3-methyl-3-aminopentane-N,N',N'')-thulium(iii), CCDC: TUTXOV
MOPAC2012 input and output files: TUTXOV.mop TUTXOV.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:
tris(Perfluoroacetylacetonato)-triphenylphosphoryl-thulium, CCDC: MIHPAU
MOPAC2009 input and output files: Tm_(MIHPAU).mop Tm_(MIHPAU).arc
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(25.3.1.112,16.04,9.019,24)dotriaconta-1(31),2,10,12,14,16(32),17,25,27,29-decaene)-bis(nitrato-O,O')-thulium(iii), CCDC: MEDNAK
MOPAC2009 input and output files: Tm_(MEDNAK).mop Tm_(MEDNAK).arc
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
MOPAC2009 input and output files: Tm_(KITHAW).mop Tm_(KITHAW).arc
