Lanthanum Compounds
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:
(tetrakis(2-Pyridylmethyl)-1,2-ethanediamine)-bis(nitrato-O,O')-lanthanum(iii), CCDC: NASTOQ
MOPAC2012 input and output files: NASTOQ.mop NASTOQ.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:
hexanitrato-lanthanum(iii), CCDC: FIVCIW
MOPAC2012 input and output files: FIVCIW.mop FIVCIW.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:
triaqua-(ethylenediaminetetra-acetato-N,N',O,O',O'',O''')-lanthanum(iii), CCDC: ZAMHEA
MOPAC2009 input and output files: La_(ZAMHEA).mop La_(ZAMHEA).arc
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:
(N,N'-Dibenzyl-diaza-18-crown-6)-tris(isothiocyanato)-lanthanum(iii), CCDC: XERCAY
MOPAC2009 input and output files: La_(XERCAY).mop La_(XERCAY).arc
Sparkle/AM1 Structure Modeling of Lanthanum (III) and Lutetium (III) Complexes
Ricardo O. Freire, Nivan B. da CostaJr., Gerd B. Rocha, and Alfredo M. Simas
J. Phys. Chem. A, 2006, 110 (17), pp 5897–5900
Supplementary information available.
Example:
(triethylenetetra-aminehexa-acetato)-lanthanum(iii), CCDC: XALSOS
MOPAC2009 input and output files: La_(XALSOS).mop La_(XALSOS).arc
