Erbium Uses

 

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(3,5-Dimethylpyrazolato)-bis(4-t-butylpyridine)-erbium(iii), CCDC: DIJQIW

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

rm1 erbiumrm1 erbium

 

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:

pentakis(nitrato-O,O')-erbium(iii), CCDC: BOWXOA

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

erbium pm7erbium 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:

(tris(2-(Salicylidenamino)ethyl)amine)-erbium, CCDC: VEQFOM

MOPAC2009 input and output files: Er_(VEQFOM).mop  Er_(VEQFOM).arc

veqfom erbium ccsdveqfom erbium gabedit

 

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, 2008, 693 (10), pp 1952-1956

Supplementary information available.

 

Example:

tris(Phenylselenato)-tris(tetrahydrofuran)-erbium, CCDC: NUFGIE

MOPAC2009 input and output files: Er_(NUFGIE).mop  Er_(NUFGIE).arc

nufgie erbium ccsdnufgie erbium gabedit

 

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, 2006, 691 (11), 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

erbium ginrieerbium ginrie