Praseodymium 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:

nonakis(Acetonitrile)-praseodymium(iii), CCDC: GIWWEO

MOPAC2012 input and output files: GIWWEO.mop  GIWWEO.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:

tetrakis(Diphenylsulfoxide-O)-tris(nitrato-O,O')-praseodymium, CCDC: DORDIX

MOPAC2009 input and output files: Pr_(DORDIX).mop Pr_(DORDIX).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:

bis(Phthalocyaninato)-praseodymium, CCDC: KOBRUO

MOPAC2009 input and output files: Pr_(KOBRUO).mop Pr_(KOBRUO).arc

Modeling lanthanide coordination compounds: Sparkle/AM1 parameters for praseodymium (III)

Freire RO, da Costa NB, Rocha GB, Simas AM

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2005, 690 (18), pp 4099-4102

Example:

(N,N'-bis(4-Methoxyphenyl)tetraglycollic diamido)-tris(nitrato-O,O')-praseodymium, CCDC: HEDKAC

MOPAC2009 input and output files: Pr_(HEDKAC).mop Pr_(HEDKAC).arc