Europium 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:

bis(2,3,7,8,12,13,17,18-Octaethylporphyrin-N,N',N'',N''')-europium(iii), CCDC: GAPRUK

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

rm1 europiumrm1 europium

 

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:

bis(tris(2-Benzimidazolylmethyl)amino)-europium(iii), CCDC: HAZGAQ

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

europium pm7europium 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(Nitrato-O,O')-bis(1,10-phenanthroline-N,N')-europium, CCDC: ECABOZ

MOPAC2009 input and output files: Eu_(ECABOZ).mop  Eu_(ECABOZ).arc

ecaboz europium ccsdecaboz europium gabedit

 

Sparkle/PM3 for the Modeling of Europium(III), Gadolinium(III), and Terbium(III) Complexes

Ricardo O. Freire, Gerd B. Rocha and Alfredo M. Simas

J. Braz. Chem. Soc., 2009, 20 (9), pp. 1638

Supplementary information available.

 

Example:

tris(Hydrogen tris(pyrazol-1-yl)borate)-europium(iii), CCDC: EGOBEH

MOPAC2009 input and output files: Eu_(EGOBEH).mop Eu_(EGOBEH).arc

egobeh europium ccsdegobeh europium gebedit

 

Sparkle Model for the Calculation of Lanthanide Complexes: AM1 Parameters for Eu(III), Gd(III), and Tb(III)

Ricardo O. Freire, Gerd B. Rocha, and Alfredo M. Simas

Inorg. Chem., 2005, 44 (9), pp 3299–3310

Supplementary information available: [1], [2]

 

Example:

Penta-aqua-(triethylene glycol-O,O',O'',O''')-europium, CCDC: FUXPOD

MOPAC2009 input and output files: Eu_(FUXPOD).mop Eu_(FUXPOD).arc

europium fuxpodeuropium fuxpod