Neodymium Facts

 

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

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

rm1 neodymiumrm1 neodymium

 

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:

tris(3,5-Diphenylpyrazolato-N,N')-tris(tetrahydrofuran-O)-neodymium(iii), CCDC: WEFVUY

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

neodymium pm7neodymium 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:

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

MOPAC2009 input and output files: Nd_(TUPYOS).mop Nd_(TUPYOS).arc

tupyos neodymium ccsdtupyos neodymium gabedit

 

Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes

Ricardo O. Freire, Nivan B. da Costa, Jr., Gerd B. Rocha, and Alfredo M. Simas

J. Chem. Theory Comput., 2007, 3 (4), pp 1588–1596

Supplementary information available.

 

Example:

(Ethanol-O)-(2,6-bis(5,6-diethyl-1,2,4-triazin-3-yl)pyridine-N,N',N'')-tris(nitrato-O,O')-neodymium(iii), CCDC: SUXCAP

MOPAC2009 input and output files: Nd_(SUXCAP).mop Nd_(SUXCAP).arc

suxcap neodymium ccsdsuxcap neodymium gabedit

 

Sparkle model for AM1 calculation of neodymium(III) coordination compounds

Bastos CC, Freire RO, Rocha GB, Simas AM

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2006, 177 (2-3), pp 225-237

 

Example:

(4-Amino-2,6-bis(2-pyridyl)-1,3,5-triazine-N,N',N'')-triaqua-bis(nitrato-O,O')-neodymium(iii), CCDC: DUCMAP

MOPAC2009 input and output files: Nd_(DUCMAP).mop Nd_(DUCMAP).arc

DUCMAP neodymiumDUCMAP neodymium