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

RSC Adv., 2013,3, 16747-16755

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

rm1 lanthanumrm1 lanthanum

 

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

lanthanum pm7lanthanum pm7

 

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

zamhea lanthanum ccsdzamhea lanthanum gabedit

 

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

xercay lanthanum ccsdxercay lanthanum gabedit

 

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

XALSOSXALSOS