Cerium Complexes
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 (III) Complexes Modeling with Sparkle/PM3
Alfredo Mayall Simas, Ricardo Oliveira Freire, and Gerd Bruno Rocha
Lecture Notes in Computer Science 4488 LNCS (PART 2), pp. 312-318
Example:
tris(oxydiacetato)-cerium(iii), CCDC: HURRAN
MOPAC2009 input and output files: Ce_(HURRAN).mop Ce_(HURRAN).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 Volume: 6 Issue: 7 Pages: 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
