Neodymium Facts
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 Volume: 177 Issue: 2-3 Pages: 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
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
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 Volume: 6 Issue: 7 Pages: 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
