Ytterbium 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:

Aqua-(1,4,7,10-tetra-azacyclododecane-1,4,7,10-tetracetamide)-ytterbium(iii), CCDC: XOHVEV

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

rm1 ytterbiumrm1 ytterbium

 

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(2,6-Diphenyl-3,5-di-t-butylphenolato)-(tetrahydrofuran)-ytterbium(iii), CCDC: IBIGAB

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

ytterbium pm7ytterbium 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:

(Bromo-N,N,N',N'-tetraethylmalonamide)-bis(nitrato-O,O')-triaqua-ytterbium(iii), CCDC: NENTOP

MOPAC2009 input and output files: Yb_(NENTOP).mop  Yb_(NENTOP).arc

nentop ytterbium ccsdnentop ytterbium gabedit

 

Sparkle/PM3 parameters for praseodymium(III) and ytterbium(III)

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

Chemical Physics Letters, 2007, 441 (4-6), pp 354-357

 

Example:

Aqua-tris(N,N,N',N'-tetramethylsuccinamide-O,O')-ytterbium(iii), CCDC: QAKXIJ

MOPAC2009 input and output files: Yb_(QAKXIJ).mop  Yb_(QAKXIJ).arc

qakxij ytterbium ccsdqakxij ytterbium gabedit

 

Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)

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

Journal of Computational Chemistry, 2005, 26 (14), pp 1524-1528

Supplementary information available.

 

Example:

Diaqua-bis(nitrato-O,O')-(2,2':6',2''-terpyridine)-ytterbium, CCDC: EFIZUO

MOPAC2009 input and output files: Yb_(EFIZUO).mop  Yb_(EFIZUO).arc

 

EFIZUO YterbiumEFIZUO yterbium