Dysprosium 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:

Aqua-(S)-(1,4,7,10-tetrakis(N-2'-phenylethylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane)-dysprosium(iii), CCDC: TUQTUU

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

rm1 dysprosiumrm1 dysprosium

 

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)-dysprosium(iii), CCDC: XEQMAH

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

dysprosium pm7dysprosium 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:

Hexa-aqua-bis(3-nitro-1,2,4-triazol-5-onato)-dysprosium, CCDC: PALBIN

MOPAC2009 input and output files: Dy_(PALBIN).mop  Dy_(PALBIN).arc

palbin dysprosium ccsdpalbin dysprosium 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:

Triaqua-tris(acetylhydrazide-N,O)-dysprosium, CCDC: CECLIF

MOPAC2009 input and output files: Dy_(CECLIF).mop  Dy_(CECLIF).arc

ceclif dysprosium ccsdceclif dysprosium gabedit

 

Sparkle model for the AM1 calculation of dysprosium (III) complexes

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

INORGANIC CHEMISTRY COMMUNICATIONS, 2005, 8 (9), pp 831-835

 

Example:

tetrakis(4-(1H)-Pyridone)-bis(nitrato-O,O')-dysprosium, CCDC: YAVSOD

MOPAC2009 input and output files: Dy_(YAVSOD).mop  Dy_(YAVSOD).arc

dysprosium yavsoddysprosium yavsod