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Sparkle Model for AM1 Calculation of Lanthanide Complexes: Improved Parameters for Europium†

✍ Scribed by Rocha, Gerd B.; Freire, Ricardo O.; da Costa,, Nivan B.; de Sá, Gilberto F.; Simas, Alfredo M.

Book ID
111902930
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
127 KB
Volume
43
Category
Article
ISSN
0020-1669

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Sparkle model for the quantum chemical A
Sparkle model for the quantum chemical AM1 calculation of europium complexes
✍ Antônio V.M. de Andrade; Nivan B. da Costa Jr.; Alfredo M. Simas; Gilberto F. de 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 450 KB

Considering that the bonds between a lanthanide and its ligands essentially possess an electrostatic character, we propose the representation of rare-earth elements within AM 1 as sparkles. To parametrize the sparkle model we have used the known geometry of the complex tris (acetylacetonate) ( 1, l

Modeling lanthanide complexes: Sparkle/A
Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)
✍ Ricardo O. Freire; Gerd B. Rocha; Alfredo M. Simas 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 83 KB

## Abstract 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 <0.05 Å) in the Cambridge Crystallographic Database, and which posses