Holmium 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:

(12-Crown-4-O,O',O'',O''')-penta-aqua-holmium(iii), CCDC: GINREA

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

rm1 holmiumrm1 holmium

 

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(2-(Salicylideneamino)ethyl)amino)-holmium(iii), CCDC: XEQMEL

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

holmium pm7holmium 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:

aqua-(1,4,7,10-tetra-azacyclododecane-1,4,7,10-tetra-acetato)-holmium(iii), CCDC: GODKOZ

MOPAC2009 input and output files: Ho_(GODKOZ).mop  Ho_(GODKOZ).arc

godkoz holmium ccsdgodkoz holmium gabedit

 

Lanthanide coordination compounds modeling: Sparkle/PM3 parameters for dysprosium (III), holmium (III) and erbium (III)

Simas, Alfredo M. Freire, Ricardo O. Rocha, Gerd B.

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2008, 693 (10), pp 1952-1956

Supplementary information available.

 

Example:

Hexaaqua-bis(saccharinato-O)-holmium(iii), CCDC: FAGYOC

MOPAC2009 input and output files: Ho_(FAGYOC).mop  Ho_(FAGYOC).arc

fagyoc holmium ccsdfagyoc holmium gabedit

 

Sparkle/AM1 modeling of holmium (III) complexes

da Costa NB, Freire RO, Rocha GB, Simas AM

POLYHEDRON, 2005, 24 (18), pp 3046-3051

Supplementary information available.

 

Example:

Diaqua-bis(nitrato-O,O')-(2,2':6',2''-terpyridine)-holmium(iii), CCDC: XAWVOG

MOPAC2009 input and output files: Ho_(XAWVOG).mop  Ho_(XAWVOG).arc

xawvog holmium ccsdxawvog holmium gabedit