MOPAC2009
Recommend using the new MOPAC2012
Lanthanide Sparkles are fully implemented in MOPAC2009
MOPAC2009 is now available, free for academics, from http://openmopac.net.
AM1
Sparkle/AM1 Structure Modeling of Lanthanum (III) and Lutetium (III) Complexes
Ricardo O. Freire, Nivan B. da Costa Jr., Gerd B. Rocha, and Alfredo M. Simas
J. Phys. Chem. A, 2006, 110 (17), pp 5897–5900
Supplementary information available.
Example:
(tris(2-(Salicylidenamino)ethyl)amine)-lutetium, CCDC: VEQGAZ
PM3
Structure Modeling of Trivalent Lanthanum and Lutetium Complexes: Sparkle/PM3
Nivan B. da Costa, Jr., Ricardo O. Freire, Alfredo M. Simas, and Gerd B. Rocha
J. Phys. Chem. A, 2007, 111 (23), pp 5015–5018
Supplementary information available.
Example:
bis(Tetrahydrofuran)-tris(2,6-di-isopropylphenoxy)-lutetium, CCDC: POGWEN
PM6
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:
(Acetato-O,O')-diaqua-phthalocyaninato-lutetium(iii), CCDC: DICCAT
PM7
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:
tetrakis(2,2'-bipyridyl)-lutetium(iii), CCDC: XEPLUZ
RM1
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:
tris(3,5-Di-t-butylpyrazolato)-bis(4-t-butylpyridine)-lutetium(iii), CCDC: DIHZID
RM1
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:
Aqua-(1,4,7,10-tetra-azacyclododecane-1,4,7,10-tetracetamide)-ytterbium(iii), CCDC: XOHVEV
PM3
Sparkle/PM3 parameters for praseodymium(III) and ytterbium(III)
Ricardo O. Freire, Gerd B. Rocha, and Alfredo M. Simas
Chemical Physics Letters, 2007, 441 (4-6), pp 354-357
Example:
Aqua-tris(N,N,N',N'-tetramethylsuccinamide-O,O')-ytterbium(iii), CCDC: QAKXIJ
PM6
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:
(Bromo-N,N,N',N'-tetraethylmalonamide)-bis(nitrato-O,O')-triaqua-ytterbium(iii), CCDC: NENTOP