Lutetium 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:

tris(3,5-Di-t-butylpyrazolato)-bis(4-t-butylpyridine)-lutetium(iii), CCDC: DIHZID

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

rm1 lutetiumrm1 lutetium

 

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:

tetrakis(2,2'-bipyridyl)-lutetium(iii), CCDC: XEPLUZ

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

lutetium pm7lutetium 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:

(Acetato-O,O')-diaqua-phthalocyaninato-lutetium(iii), CCDC: DICCAT

MOPAC2009 input and output files: Lu_(DICCAT).mop  Lu_(DICCAT).arc

diccat lutetium ccsddiccat lutetium gabedit

 

Structure Modeling of Trivalent Lanthanum and Lutetium Complexes: Sparkle/PM3

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

J. Phys. Chem. A, 2007, 111 (23), pp 5015–5018

Supplementary information available.

 

Example:

bis(Tetrahydrofuran)-tris(2,6-di-isopropylphenoxy)-lutetium, CCDC: POGWEN

MOPAC2009 input and output files: Lu_(POGWEN).mop  Lu_(POGWEN).arc

pogwen lutetium ccsdpogwen lutetium gabedit

 

Sparkle/AM1 Structure Modeling of Lanthanum (III) and Lutetium (III) Complexes

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

J. Phys. Chem. A, 2006, 110 (17), pp 5897–5900

Supplementary information available.

 

Example:

(tris(2-(Salicylidenamino)ethyl)amine)-lutetium, CCDC: VEQGAZ

MOPAC2009 input and output files: Lu_(VEQGAZ).mop  Lu_(VEQGAZ).arc

veqgaz lutetium ccsdveqgaz lutetium gabedit