Praseodymium Uses
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
