Cerium Complexes

 

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:

tris(2,2':6',2''-Terpyridine)-cerium(iii), CCDC: XONYAA

MOPAC2012 input and output files: XONYAA.mop  XONYAA.arc

rm1 ceriumrm1 cerium

 

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:

tris(2,2':6',2''-Terpyridine)-cerium(iii), CCDC: XONYAA

MOPAC2012 input and output files: XONYAA.mop  XONYAA.arc

cerium pm7cerium 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:

tetrakis(6,6,6-trifluoro-2,2-dimethyl-3,5-hexanedionato)-cerium(iii), CCDC: NOJTAH

MOPAC2009 input and output files: Ce_(NOJTAH).mop  Ce_(NOJTAH).arc

nojtah cerium ccsdnojtah cerium gabedit

 

Cerium (III) Complexes Modeling with Sparkle/PM3

Alfredo Mayall Simas, Ricardo Oliveira Freire, and Gerd Bruno Rocha

Lecture Notes in Computer Science, 2007, 4488 (2), pp 312-318

 

Example:

tris(oxydiacetato)-cerium(iii), CCDC: HURRAN

MOPAC2009 input and output files: Ce_(HURRAN).mop  Ce_(HURRAN).arc

HURRAN ceriumHURRAN cerium

 

AM1 Sparkle modeling of Er(III) and Ce(III) coordination compounds

Ricardo O. Freire, Elizete V. do Monte, Gerd B. Rocha, and Alfredo M. Simas

Journal of Organometallic Chemistry, 691 (2006), pp 2584–2588

Supplementary information available.

 

Example:

(12-Crown-4-O,O',O'',O''')-penta-aqua-cerium , CCDC: GINNUM

MOPAC2009 input and output files: Ce_(GINNUM).mop Ce_(GINNUM).arc

cerium ginnumcerium ginnum