Ytterbium Uses

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

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

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

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