Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)

Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)

The Sparkle/AM1 model is extended to ytterbium (III) complexes. Thus, a set of 15 complexes, with various representative ligands, chosen to be representative of all complexes of high crystallographic quality (R‐factor

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Veröffentlicht in:Journal of computational chemistry 2005-11, Vol.26 (14), p.1524-1528
Hauptverfasser: Freire, Ricardo O., Rocha, Gerd B., Simas, Alfredo M.
Format: Artikel
Sprache:eng
Schlagworte:
AM1
Chemical elements
Crystallography
lanthanide
Mean square errors
Nitrogen
Oxygen
parameterization
Sparkle model
ytterbium
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Zusammenfassung:The Sparkle/AM1 model is extended to ytterbium (III) complexes. Thus, a set of 15 complexes, with various representative ligands, chosen to be representative of all complexes of high crystallographic quality (R‐factor
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20288