Lanthanum Compounds
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
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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
To be submitted.
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
