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

dordix praseodymium ccsddordix praseodymium 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:

bis(Phthalocyaninato)-praseodymium, CCDC: KOBRUO

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

kobruo praseodymium ccsdkobruo praseodymium gabedit

 

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

hedkac praseodymium ccsdhedkac praseodymium gabedit