Praseodymium 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:

bis(3-N-t-Butylnitrone-4,5-dimethyltriazole)-tris(nitrato)-praseodymium(iii), CCDC: QIMRIN

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

rm1 praseodymiumrm1 praseodymium

 

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

praseodymium pm7praseodymium 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:

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