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:

tris(N-Butylcaprolactam-O)-tris(nitrato-O,O')-neodymium(iii), CCDC: TUPYOS

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:

tris(2,2':6',2''-Terpyridine)-neodymium(iii), CCDC: XONYII

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

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

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

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

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

AM1 Sparkle modeling of Er(III) and Ce(III) coordination compounds

Ricardo O. Freire, Elizete V. do Monte, Gerd B. Rocha, and Alfredo M. Simas

Journal of Organometallic Chemistry, 691 (2006), pp 2584–2588

Supplementary information available.