Erbium Uses
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-erbium, CCDC: GINRIE
MOPAC2009 input and output files: Er_(GINRIE).mop Er_(GINRIE).arc
Lanthanide coordination compounds modeling: Sparkle/PM3 parameters for dysprosium (III), holmium (III) and erbium (III)
Simas, Alfredo M. Freire, Ricardo O. Rocha, Gerd B.
JOURNAL OF ORGANOMETALLIC CHEMISTRY Volume: 693 Issue: 10 Pages: 1952-1956
Supplementary information available.
Example:
tris(Phenylselenato)-tris(tetrahydrofuran)-erbium, CCDC: NUFGIE
MOPAC2009 input and output files: Er_(NUFGIE).mop Er_(NUFGIE).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:
(tris(2-(Salicylidenamino)ethyl)amine)-erbium, CCDC: VEQFOM
MOPAC2009 input and output files: Er_(VEQFOM).mop Er_(VEQFOM).arc
